ChemSpider 2D Image | MFCD01816851 | C20H15NO

MFCD01816851

  • Molecular FormulaC20H15NO
  • Average mass285.339 Da
  • Monoisotopic mass285.115356 Da
  • ChemSpider ID1155880

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-3-[5-(4-Methylphenyl)-2-furyl]-2-phenylacrylonitril [German] [ACD/IUPAC Name]
(2Z)-3-[5-(4-Methylphenyl)-2-furyl]-2-phenylacrylonitrile [ACD/IUPAC Name]
(2Z)-3-[5-(4-Méthylphényl)-2-furyl]-2-phénylacrylonitrile [French] [ACD/IUPAC Name]
2-Phenyl-3-(5-p-tolyl-furan-2-yl)-acrylonitrile
Benzeneacetonitrile, α-[[5-(4-methylphenyl)-2-furanyl]methylene]-, (αZ)- [ACD/Index Name]
MFCD01816851
(2Z)-3-[5-(4-methylphenyl)(2-furyl)]-2-phenylprop-2-enenitrile
(2Z)-3-[5-(4-methylphenyl)furan-2-yl]-2-phenylprop-2-enenitrile
(Z)-3-[5-(4-methylphenyl)furan-2-yl]-2-phenylprop-2-enenitrile
32932-63-1 [RN]

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

BAS 01056460 [DBID]
ZINC01235820 [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: 440.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.7±3.0 kJ/mol
    Flash Point: 220.1±28.7 °C
    Index of Refraction: 1.626
    Molar Refractivity: 88.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.35
    ACD/LogD (pH 5.5): 5.44
    ACD/BCF (pH 5.5): 8022.83
    ACD/KOC (pH 5.5): 21692.44
    ACD/LogD (pH 7.4): 5.44
    ACD/BCF (pH 7.4): 8022.83
    ACD/KOC (pH 7.4): 21692.44
    Polar Surface Area: 37 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 47.0±3.0 dyne/cm
    Molar Volume: 250.2±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) =  5.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-008  (Modified Grain method)
    Subcooled liquid VP: 7.71E-007 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):  0.2495
       log Kow used: 5.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.271 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 :   2.33E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.672E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.28  (KowWin est)
  Log Kaw used:  -6.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1015
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4334  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3072  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0729
   Biowin6 (MITI Non-Linear Model):   0.0214
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4408
 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):  0.000103 Pa (7.71E-007 mm Hg)
  Log Koa (Koawin est  ): 11.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0292 
       Octanol/air (Koa) model:  0.0491 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.513 
       Mackay model           :  0.7 
       Octanol/air (Koa) model:  0.797 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.1733 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.489 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.607 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.183E+005
      Log Koc:  5.622 

 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 = 3.368 (BCF = 2335)
       log Kow used: 5.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.245E+004  hours   (1769 days)
    Half-Life from Model Lake : 4.632E+005  hours   (1.93E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              84.79  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.07  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0547          2.62         1000       
   Water     8.54            900          1000       
   Soil      56.1            1.8e+003     1000       
   Sediment  35.3            8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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