ChemSpider 2D Image | a-Phenylcinnamonitrile | C15H11N

a-Phenylcinnamonitrile

  • Molecular FormulaC15H11N
  • Average mass205.255 Da
  • Monoisotopic mass205.089142 Da
  • ChemSpider ID1064799

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2E)-2,3-Diphenylacrylonitril [German] [ACD/IUPAC Name]
(2E)-2,3-Diphenylacrylonitrile [ACD/IUPAC Name]
(2E)-2,3-Diphénylacrylonitrile [French] [ACD/IUPAC Name]
2510-95-4 [RN]
Acrylonitrile, 2,3-diphenyl-, (E)-
a-Phenylcinnamonitrile
Benzeneacetonitrile, α-(phenylmethylene)-, (E)-
Benzeneacetonitrile, α-(phenylmethylene)-, (αE)- [ACD/Index Name]
Cinnamonitrile, α-phenyl-
α-Phenylcinnamonitrile
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-16816 [DBID]
F 2387 [DBID]
NSC 12489 [DBID]
NSC 2018 [DBID]
P22206_ALDRICH [DBID]
USAF A-9789 [DBID]
ZINC01081284 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 333.6±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.6±3.0 kJ/mol
    Flash Point: 156.2±14.6 °C
    Index of Refraction: 1.638
    Molar Refractivity: 66.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.49
    ACD/LogD (pH 5.5): 4.35
    ACD/BCF (pH 5.5): 1192.49
    ACD/KOC (pH 5.5): 5542.77
    ACD/LogD (pH 7.4): 4.35
    ACD/BCF (pH 7.4): 1192.49
    ACD/KOC (pH 7.4): 5542.77
    Polar Surface Area: 24 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 48.4±3.0 dyne/cm
    Molar Volume: 185.9±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000116 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  18.73
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.854 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.110E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -4.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.548
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2130
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7072  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4962  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2615
   Biowin6 (MITI Non-Linear Model):   0.1261
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2446
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0155 Pa (0.000116 mm Hg)
  Log Koa (Koawin est  ): 8.548
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000194 
       Octanol/air (Koa) model:  8.67E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00696 
       Mackay model           :  0.0153 
       Octanol/air (Koa) model:  0.00689 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.5703 E-12 cm3/molecule-sec
      Half-Life =     0.609 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.305 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.260000 E-17 cm3/molecule-sec
      Half-Life =     0.910 Days (at 7E11 mol/cm3)
      Half-Life =     21.829 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.261E+004
      Log Koc:  4.101 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.074 (BCF = 118.5)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3041  hours   (126.7 days)
    Half-Life from Model Lake : 3.329E+004  hours   (1387 days)

 Removal In Wastewater Treatment:
    Total removal:              15.53  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.296           8.75         1000       
   Water     16.9            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  1.56            8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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