ChemSpider 2D Image | 1-Phenylcyclopropanecarbonitrile | C10H9N

1-Phenylcyclopropanecarbonitrile

  • Molecular FormulaC10H9N
  • Average mass143.185 Da
  • Monoisotopic mass143.073502 Da
  • ChemSpider ID63472

More details:

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

1-PHENYL-1-CYCLOPROPANECARBONITRILE
1-Phenylcyclopropancarbonitril [German] [ACD/IUPAC Name]
1-Phenylcyclopropanecarbonitrile [ACD/IUPAC Name]
1-Phénylcyclopropanecarbonitrile [French] [ACD/IUPAC Name]
213-304-5 [EINECS]
935-44-4 [RN]
Cyclopropanecarbonitrile, 1-phenyl- [ACD/Index Name]
MFCD00001270 [MDL number]
[935-44-4] [RN]
1-Cyano-1-phenylcyclopropane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NSC126430 [DBID]
ZINC01715154 [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: 238.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.5±3.0 kJ/mol
Flash Point: 99.0±14.3 °C
Index of Refraction: 1.572
Molar Refractivity: 43.2±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.73
ACD/KOC (pH 5.5): 520.08
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.73
ACD/KOC (pH 7.4): 520.08
Polar Surface Area: 24 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 45.0±5.0 dyne/cm
Molar Volume: 131.3±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00984  (Modified Grain method)
    Subcooled liquid VP: 0.0167 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):  459.6
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  566.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.034E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -4.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9305
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6102  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4274  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5060
   Biowin6 (MITI Non-Linear Model):   0.5246
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0029
 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):  2.23 Pa (0.0167 mm Hg)
  Log Koa (Koawin est  ): 6.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35E-006 
       Octanol/air (Koa) model:  6.53E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.87E-005 
       Mackay model           :  0.000108 
       Octanol/air (Koa) model:  5.22E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3523 E-12 cm3/molecule-sec
      Half-Life =     2.458 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.491 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.82E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  572.9
      Log Koc:  2.758 

 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 = 1.087 (BCF = 12.22)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      366.1  hours   (15.25 days)
    Half-Life from Model Lake :       4094  hours   (170.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.57  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.61            59           1000       
   Water     24.9            900          1000       
   Soil      73.4            1.8e+003     1000       
   Sediment  0.15            8.1e+003     0          
     Persistence Time: 933 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00984  (Modified Grain method)
    Subcooled liquid VP: 0.0167 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):  459.6
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  566.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.034E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -4.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9305
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6102  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4274  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5060
   Biowin6 (MITI Non-Linear Model):   0.5246
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0029
 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):  2.23 Pa (0.0167 mm Hg)
  Log Koa (Koawin est  ): 6.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35E-006 
       Octanol/air (Koa) model:  6.53E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.87E-005 
       Mackay model           :  0.000108 
       Octanol/air (Koa) model:  5.22E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3523 E-12 cm3/molecule-sec
      Half-Life =     2.458 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.491 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.82E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  572.9
      Log Koc:  2.758 

 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 = 1.087 (BCF = 12.22)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      366.1  hours   (15.25 days)
    Half-Life from Model Lake :       4094  hours   (170.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.57  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.61            59           1000       
   Water     24.9            900          1000       
   Soil      73.4            1.8e+003     1000       
   Sediment  0.15            8.1e+003     0          
     Persistence Time: 933 hr

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