ChemSpider 2D Image | TRIPHENYLPROP-2-ENENITRILE | C21H15N

TRIPHENYLPROP-2-ENENITRILE

  • Molecular FormulaC21H15N
  • Average mass281.350 Da
  • Monoisotopic mass281.120453 Da
  • ChemSpider ID21321

More details:

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

2,3,3-Triphenylacrylonitril [German] [ACD/IUPAC Name]
2,3,3-Triphenylacrylonitrile [ACD/IUPAC Name]
2,3,3-Triphénylacrylonitrile [French] [ACD/IUPAC Name]
2,3,3-triphenylacrylonitrile|TRIPHENYLACRYLONITRILE
2,3,3-triphenylprop-2-enenitrile
6304-33-2 [RN]
Benzeneacetonitrile, α- (diphenylmethylene)-
Benzeneacetonitrile, α-(diphenylmethylene)- [ACD/Index Name]
Benzeneacetonitrile, α-(diphenylmethylene)-
MFCD00013811 [MDL number]
More...

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

AI3-63069 [DBID]
AIDS124642 [DBID]
AIDS-124642 [DBID]
BRN 1980289 [DBID]
C14599 [DBID]
NSC 42900 [DBID]
NSC42900 [DBID]
ZINC01675709 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      20/21/22-36/37/38 Alfa Aesar L01158
      6.1 Alfa Aesar L01158
      9-26-36/37-60 Alfa Aesar L01158
      DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar L01158
      H302-H312-H332-H315-H319-H335 Alfa Aesar L01158
      HARMFUL / IRRITANT Alfa Aesar L01158
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L01158
      Warning Alfa Aesar L01158

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

Density: 1.1±0.1 g/cm3
Boiling Point: 403.2±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 198.9±15.4 °C
Index of Refraction: 1.631
Molar Refractivity: 89.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.90
ACD/LogD (pH 5.5): 5.34
ACD/BCF (pH 5.5): 6782.14
ACD/KOC (pH 5.5): 19234.61
ACD/LogD (pH 7.4): 5.34
ACD/BCF (pH 7.4): 6782.14
ACD/KOC (pH 7.4): 19234.61
Polar Surface Area: 24 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 252.3±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.43E-008  (Modified Grain method)
    Subcooled liquid VP: 1.26E-006 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):  1.082
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.4933 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 :   1.23E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.200E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -6.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3049
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5611  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3913  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0700
   Biowin6 (MITI Non-Linear Model):   0.0276
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0592
 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):  0.000168 Pa (1.26E-006 mm Hg)
  Log Koa (Koawin est  ): 10.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0179 
       Octanol/air (Koa) model:  0.0177 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.392 
       Mackay model           :  0.588 
       Octanol/air (Koa) model:  0.587 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0995 E-12 cm3/molecule-sec
      Half-Life =     0.463 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.556 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    15.120000 E-17 cm3/molecule-sec
      Half-Life =     0.076 Days (at 7E11 mol/cm3)
      Half-Life =      1.819 Hrs
   Fraction sorbed to airborne particulates (phi): 0.49 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.964E+005
      Log Koc:  5.696 

 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 = 2.814 (BCF = 652.3)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.985E+004  hours   (3327 days)
    Half-Life from Model Lake : 8.712E+005  hours   (3.63E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       0.0417          1.56         1000       
   Water     13.3            900          1000       
   Soil      75.2            1.8e+003     1000       
   Sediment  11.5            8.1e+003     0          
     Persistence Time: 1.38e+003 hr

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