ChemSpider 2D Image | 4-[(1-~11~C)Ethanoyl]benzonitrile | C811CH7NO

4-[(1-11C)Ethanoyl]benzonitrile

  • Molecular FormulaC811CH7NO
  • Average mass144.159 Da
  • Monoisotopic mass144.064194 Da
  • ChemSpider ID9438564

  • Non-standard isotope - Non-standard isotope

More details:

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

4-[(1-11C)Ethanoyl]benzonitril [German] [ACD/IUPAC Name]
4-[(1-11C)Ethanoyl]benzonitrile [ACD/IUPAC Name]
4-[(1-11C)Éthanoyl]benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 4-(1-oxoethyl-1-11C)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.539
Molar Refractivity: 40.7±0.4 cm3
#H bond acceptors:
#H bond donors:
#Freely Rotating Bonds:
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area:
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 45.1±5.0 dyne/cm
Molar Volume: 129.9±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) =  1.22
    Log Kow (Exper. database match) =  1.22
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00633  (Modified Grain method)
    MP  (exp database):  57-58 deg C
    Subcooled liquid VP: 0.0125 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):  3928
       log Kow used: 1.22 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2194.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.48E-008  atm-m3/mole
   Group Method:   9.09E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.078E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (exp database)
  Log Kaw used:  -5.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9923
   Biowin2 (Non-Linear Model)     :   0.9942
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7735  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5509  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5030
   Biowin6 (MITI Non-Linear Model):   0.4756
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0171
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.67 Pa (0.0125 mm Hg)
  Log Koa (Koawin est  ): 6.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E-006 
       Octanol/air (Koa) model:  1.05E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.5E-005 
       Mackay model           :  0.000144 
       Octanol/air (Koa) model:  8.41E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3347 E-12 cm3/molecule-sec
      Half-Life =    31.960 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.4
      Log Koc:  1.438 

 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 = -0.601 (BCF = 0.2508)
       log Kow used: 1.22 (expkow database)

 Volatilization from Water:
    Henry LC:  9.09E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       7761  hours   (323.4 days)
    Half-Life from Model Lake : 8.477E+004  hours   (3532 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       1.61            767          1000       
   Water     34              360          1000       
   Soil      64.3            720          1000       
   Sediment  0.072           3.24e+003    0          
     Persistence Time: 559 hr

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