ChemSpider 2D Image | 4-(4-Propylbicyclo[2.2.2]oct-1-yl)benzonitrile | C18H23N

4-(4-Propylbicyclo[2.2.2]oct-1-yl)benzonitrile

  • Molecular FormulaC18H23N
  • Average mass253.382 Da
  • Monoisotopic mass253.183044 Da
  • ChemSpider ID2854742

More details:

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

4-(4-Propylbicyclo[2.2.2]oct-1-yl)benzonitril [German] [ACD/IUPAC Name]
4-(4-Propylbicyclo[2.2.2]oct-1-yl)benzonitrile [ACD/IUPAC Name]
4-(4-Propylbicyclo[2.2.2]oct-1-yl)benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 4-(4-propylbicyclo[2.2.2]oct-1-yl)- [ACD/Index Name]
4-{4-PROPYLBICYCLO[2.2.2]OCTAN-1-YL}BENZONITRILE
BENZONITRILE,4-(4-PROPYLBICYCLO[2.2.2]OCT-1-YL)-

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

ChemDiv3_000372 [DBID]
EU-0067988 [DBID]
ZINC03108527 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 369.5±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 178.2±14.6 °C
Index of Refraction: 1.556
Molar Refractivity: 78.2±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.12
ACD/LogD (pH 5.5): 5.61
ACD/BCF (pH 5.5): 10707.32
ACD/KOC (pH 5.5): 26670.70
ACD/LogD (pH 7.4): 5.61
ACD/BCF (pH 7.4): 10707.32
ACD/KOC (pH 7.4): 26670.70
Polar Surface Area: 24 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 43.7±5.0 dyne/cm
Molar Volume: 243.4±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) =  6.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000102 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):  0.0613
       log Kow used: 6.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023397 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-004  atm-m3/mole
   Group Method:   1.73E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.309E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.21  (KowWin est)
  Log Kaw used:  -2.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5661
   Biowin2 (Non-Linear Model)     :   0.6475
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1326  (months      )
   Biowin4 (Primary Survey Model) :   3.1101  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4157
   Biowin6 (MITI Non-Linear Model):   0.2730
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9618
 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):  0.0136 Pa (0.000102 mm Hg)
  Log Koa (Koawin est  ): 8.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000221 
       Octanol/air (Koa) model:  5.13E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0079 
       Mackay model           :  0.0173 
       Octanol/air (Koa) model:  0.00409 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.9659 E-12 cm3/molecule-sec
      Half-Life =     0.894 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.726 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0126 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.354E+004
      Log Koc:  4.803 

 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 = 4.081 (BCF = 1.205e+004)
       log Kow used: 6.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       55.5  hours   (2.312 days)
    Half-Life from Model Lake :      738.9  hours   (30.79 days)

 Removal In Wastewater Treatment:
    Total removal:              92.87  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.09  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       0.197           21.5         1000       
   Water     2.44            1.44e+003    1000       
   Soil      34.8            2.88e+003    1000       
   Sediment  62.6            1.3e+004     0          
     Persistence Time: 4.02e+003 hr

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