ChemSpider 2D Image | 4-(3-Oxo-2,3-diphenyl-1-propenyl)benzonitrile | C22H15NO

4-(3-Oxo-2,3-diphenyl-1-propenyl)benzonitrile

  • Molecular FormulaC22H15NO
  • Average mass309.361 Da
  • Monoisotopic mass309.115356 Da
  • ChemSpider ID4577947
  • Double-bond stereo - Double-bond stereo


More details:






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

4-(3-Oxo-2,3-diphenyl-1-propenyl)benzonitrile
4-[(1E)-3-Oxo-2,3-diphenyl-1-propen-1-yl]benzonitril [German] [ACD/IUPAC Name]
4-[(1E)-3-Oxo-2,3-diphenyl-1-propen-1-yl]benzonitrile [ACD/IUPAC Name]
4-[(1E)-3-Oxo-2,3-diphényl-1-propén-1-yl]benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 4-[(1E)-3-oxo-2,3-diphenyl-1-propen-1-yl]- [ACD/Index Name]
4-(3-oxo-2,3-diphenylprop-1-en-1-yl)benzonitrile

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

AIDS137804 [DBID]
AIDS-137804 [DBID]
NSC643134 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 498.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 255.3±28.7 °C
Index of Refraction: 1.650
Molar Refractivity: 94.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 5.18
ACD/BCF (pH 5.5): 5134.98
ACD/KOC (pH 5.5): 15761.46
ACD/LogD (pH 7.4): 5.18
ACD/BCF (pH 7.4): 5134.98
ACD/KOC (pH 7.4): 15761.46
Polar Surface Area: 41 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 56.1±5.0 dyne/cm
Molar Volume: 258.8±5.0 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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.13E-009  (Modified Grain method)
    Subcooled liquid VP: 2.86E-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):  0.3359
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.066603 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.852E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -8.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.358
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1703
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4547  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3238  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1024
   Biowin6 (MITI Non-Linear Model):   0.0259
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5290
 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):  3.81E-005 Pa (2.86E-007 mm Hg)
  Log Koa (Koawin est  ): 13.358
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0787 
       Octanol/air (Koa) model:  5.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.74 
       Mackay model           :  0.863 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.3493 E-12 cm3/molecule-sec
      Half-Life =     0.311 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.737 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.801 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.212E+004
      Log Koc:  4.914 

 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 = 2.286 (BCF = 193.1)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  1E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.03E+007  hours   (4.291E+005 days)
    Half-Life from Model Lake : 1.123E+008  hours   (4.681E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.06  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       0.00264         0.952        1000       
   Water     8.58            900          1000       
   Soil      73              1.8e+003     1000       
   Sediment  18.4            8.1e+003     0          
     Persistence Time: 2.12e+003 hr




                    

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