ChemSpider 2D Image | 4-Benzyloxyphenylacetonitrile | C15H13NO

4-Benzyloxyphenylacetonitrile

  • Molecular FormulaC15H13NO
  • Average mass223.270 Da
  • Monoisotopic mass223.099716 Da
  • ChemSpider ID456042

More details:

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

[4-(Benzyloxy)phenyl]acetonitril [German] [ACD/IUPAC Name]
[4-(Benzyloxy)phenyl]acetonitrile [ACD/IUPAC Name]
[4-(Benzyloxy)phényl]acétonitrile [French] [ACD/IUPAC Name]
[4-(benzyloxy)phenyl]acetonitrile|(4-BENZYLOXY-PHENYL)-ACETONITRILE
2-[4-(benzyloxy)phenyl]acetonitrile
4-(Phenylmethoxy)benzeneacetonitrile
4-Benzyloxyphenylacetonitrile
838-96-0 [RN]
Benzeneacetonitrile, 4-(phenylmethoxy)- [ACD/Index Name]
(4-Benzyloxy-phenyl)-acetonitrile
More...

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

MFCD00016400 [DBID]
ZINC00391686 [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: 387.4±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 163.1±16.2 °C
Index of Refraction: 1.582
Molar Refractivity: 66.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 117.50
ACD/KOC (pH 5.5): 1055.24
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 117.50
ACD/KOC (pH 7.4): 1055.24
Polar Surface Area: 33 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 200.3±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.22E-006  (Modified Grain method)
    Subcooled liquid VP: 6.1E-005 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):  24.7
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6862 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.588E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -6.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.667
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2082
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5873  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5424  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2773
   Biowin6 (MITI Non-Linear Model):   0.1778
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3587
 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):  0.00813 Pa (6.1E-005 mm Hg)
  Log Koa (Koawin est  ): 9.667
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000369 
       Octanol/air (Koa) model:  0.00114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0131 
       Mackay model           :  0.0287 
       Octanol/air (Koa) model:  0.0836 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.4468 E-12 cm3/molecule-sec
      Half-Life =     0.456 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.474 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0209 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5183
      Log Koc:  3.715 

 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 = 1.880 (BCF = 75.9)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.414E+004  hours   (3089 days)
    Half-Life from Model Lake : 8.089E+005  hours   (3.371E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       0.073           10.9         1000       
   Water     13              900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.66            8.1e+003     0          
     Persistence Time: 1.62e+003 hr

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