Results for:
Species: Botrytis cinerea

2-phenylacetonitrile

Mass-Spectra

Compound Details

Synonymous names
Benzeneacetonitrile
Phenylacetonitrile
Phenacetonitrile
alpha-phenylacetonitrile
benzylcyanide
Benzylkyanid
Benzylnitrile
benzene acetonitrile
benzene-acetonitrile
Phenyl-acetonitrile
alpha-Cyanotoluene
alpha-Tolunitrile
omega-Cyanotoluene
Phenylacetonitrile, liquid
SUSQOBVLVYHIEX-UHFFFAOYSA-N
2-Phenylacetonitrile
2-phenylethanenitrile
aceticacid,phenyl-nitrile
A-TOLUNITRILE
BENZYL CYANIDE
Benzyl nitrile
benzyl-cyanide
(Cyanomethyl)benzene
acetonitrile,phenyl-
Phenyl acetyl nitrile
2-phenyl-acetonitrile
AC1L1RPP
Benzyl cyanide, analytical standard
Acetonitrile, phenyl-
C8H7N
.alpha.-Cyanotoluene
.alpha.-Tolunitrile
.omega.-Cyanotoluene
AC1Q4S1D
Benzylkyanid [Czech]
METHYL, CYANOPHENYL-
Acetic acid, phenyl-nitrile
ACMC-1C0PN
BENZYL CYANIDE-13C
KSC175C3P
NSC3407
PubChem20468
SCHEMBL37831
UN2470
WLN: NC1R
Benzyl cyanide, >=99%
CTK0H5137
P0128
Toluene, alpha-cyano-
AS01366
Benzyl cyanide, 98%
LS-817
RP19286
USAF KF-21
23G40PRP93
C16074
CCRIS 4698
HSDB 2103
CHEMBL3560735
DTXSID2021492
NSC-3407
NSC118418
OR034299
OR218332
OR218333
OR286093
OR377898
SBB058386
UN 2470
A807640
CHEBI:25979
DSSTox_CID_1492
UNII-23G40PRP93
ZINC1666748
AN-23174
ANW-20559
CJ-26987
DEA Code 8735
DSSTox_GSID_21492
KB-47802
SC-26879
TRA0004632
DSSTox_RID_76184
MFCD00001894
ZINC01666748
AI3-04975
DB-004016
NSC 118418
NSC-118418
RTC-061401
ST51017243
AKOS000118943
J-519675
S01-0547
Toluene, .alpha.-cyano-
Z57131036
FT-0636686
FT-0657342
LABOTEST-BB LT00891699
OTAVA-BB 1519434
Tox21_200217
140-29-4
F0001-0481
MCULE-3500109780
NCGC00090854-01
NCGC00090854-02
NCGC00257771-01
CAS-140-29-4
EINECS 205-410-5
Phenylacetonitrile, liquid [UN2470] [Poison]
MolPort-001-768-890
Phenylacetonitrile, liquid [UN2470] [Poison]
InChI=1/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H
IUPAC name2-phenylacetonitrile
SMILESC1=CC=C(C=C1)CC#N
InchiInChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2
FormulaC8H7N
PubChem ID8794
Molweight117.151
LogP1.67
Atoms16
Bonds16
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationBenzenoids N-Compounds nitrogen compounds nitriles

mVOC Specific Details

Volatilization
The Henry's Law constant for benzyl cyanide is estimated as 1.4X10-4 atm-cu m/mole(SRC) derived from its vapor pressure, 8.9X10-2 mm Hg(1), and water solubility, 100 mg/L(2). This Henry's Law constant indicates that benzyl cyanide is expected to volatilize from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 5.7 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 6.4 days(SRC). Benzyl cyanide's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Benzyl cyanide is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) O'Neil MJ, ed; The Merck Index. 13th ed Whitehouse Station, NJ: Merck and Co., Inc., p.194 (2001) (2) Chemicals Inspection and Testing Institute; Biodegradation and bioaccumulation data of existing chemicals based on the CSCL Japan. Japan Chemical Industry Ecology - Toxicology and Information Center. ISBN 4-89074-101-1 (1992) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
The Koc of benzyl cyanide is estimated as 170(SRC), using a log Kow of 1.56(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that benzyl cyanide is expected to have moderate mobility in soil.
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 39 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
0.089 mm Hg at 25 deg C /Extrapolated/O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. 13th Edition, Whitehouse Station, NJ: Merck and Co., Inc., 2001., p. 194
MS-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaDinoroseobacter Shibae Strain DFL-27n/aDickschat et al., 2005_4
BacteriaLoktanella Sp. Bio-204n/aDickschat et al., 2005_4
BacteriaMyxobacterium Spp.n/aDickschat et al., 2004
BacteriaStreptomyces Sp. GWS-BW-H5.n/aDickschat et al., 2005_2
BacteriaNannocystis Exedens Na EB37n/aDickschat et al., 2007
BacteriaNannocystis Exedens Subsp. Cinnabarina Na C29n/aDickschat et al., 2007
Fungi Botrytis CinereaKikuchi et al. 1983
BacteriaSerratia Plymuthica 3Re4-18n/aKai et al., 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaDinoroseobacter Shibae Strain DFL-27n/an/a
BacteriaLoktanella Sp. Bio-204n/an/a
BacteriaMyxobacterium Spp.n/an/a
BacteriaStreptomyces Sp. GWS-BW-H5.n/an/a
BacteriaNannocystis Exedens Na EB37n/an/a
BacteriaNannocystis Exedens Subsp. Cinnabarina Na C29n/an/a
Fungi Botrytis Cinereano
BacteriaSerratia Plymuthica 3Re4-18n/an/a


Compound Details

Synonymous names
ZCRYDCBITZERMT-AEMIBAHXSA-N
Presilphiperfolan-8-ol
IUPAC name
SMILESCC1CCC2C(CC3(C2(C1CC3)O)C)(C)C
InchiInChI=1S/C15H26O/c1-10-5-6-12-13(2,3)9-14(4)8-7-11(10)15(12,14)16/h10-12,16H,5-9H2,1-4H3/t10-,11?,12?,14+,15-/m1/s1
FormulaC15H26O
PubChem ID91747319
Molweight222.372
LogP3.5
Atoms42
Bonds44
H-bond Acceptor1
H-bond Donor1
Chemical Classificationterpenes alcohols

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Fungi Botrytis CinereaPinedo et al. 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Fungi Botrytis Cinereano