ChemSpider 2D Image | 3-Methoxy-4-methylphenylacetonitrile | C10H11NO

3-Methoxy-4-methylphenylacetonitrile

  • Molecular FormulaC10H11NO
  • Average mass161.200 Da
  • Monoisotopic mass161.084061 Da
  • ChemSpider ID254194

More details:

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

(3-Methoxy-4-methylphenyl)acetonitril [German] [ACD/IUPAC Name]
(3-Methoxy-4-methylphenyl)acetonitrile [ACD/IUPAC Name]
(3-Méthoxy-4-méthylphényl)acétonitrile [French] [ACD/IUPAC Name]
3-Methoxy-4-methylphenylacetonitrile
64829-31-8 [RN]
Benzeneacetonitrile, 3-methoxy-4-methyl- [ACD/Index Name]
[64829-31-8] [RN]
1192-19-4 [RN]
2-(3-methoxy-4-methyl-phenyl)acetonitrile
2-(3-Methoxy-4-methylphenyl)acetonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
MFCD00060309 [DBID]
NSC148961 [DBID]
ZINC01734342 [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: 277.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.6±3.0 kJ/mol
Flash Point: 116.6±17.0 °C
Index of Refraction: 1.518
Molar Refractivity: 47.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.72
ACD/KOC (pH 5.5): 261.36
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.72
ACD/KOC (pH 7.4): 261.36
Polar Surface Area: 33 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 155.9±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00243  (Modified Grain method)
    Subcooled liquid VP: 0.00508 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):  494.4
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  450.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.043E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -5.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1644
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6276  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5585  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5103
   Biowin6 (MITI Non-Linear Model):   0.4977
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2691
 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):  0.677 Pa (0.00508 mm Hg)
  Log Koa (Koawin est  ): 7.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.43E-006 
       Octanol/air (Koa) model:  5.78E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00016 
       Mackay model           :  0.000354 
       Octanol/air (Koa) model:  0.000462 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.7030 E-12 cm3/molecule-sec
      Half-Life =     0.401 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.807 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000257 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  213
      Log Koc:  2.328 

 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 = 0.987 (BCF = 9.698)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4619  hours   (192.4 days)
    Half-Life from Model Lake : 5.049E+004  hours   (2104 days)

 Removal In Wastewater Treatment:
    Total removal:               2.47  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       0.367           9.61         1000       
   Water     25.7            900          1000       
   Soil      73.8            1.8e+003     1000       
   Sediment  0.127           8.1e+003     0          
     Persistence Time: 961 hr

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