ChemSpider 2D Image | 2-(4-Methoxyphenyl)-2-methylpropanenitrile | C11H13NO

2-(4-Methoxyphenyl)-2-methylpropanenitrile

  • Molecular FormulaC11H13NO
  • Average mass175.227 Da
  • Monoisotopic mass175.099716 Da
  • ChemSpider ID189975

More details:

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

2-(4-Methoxyphenyl)-2-methylpropanenitrile [ACD/IUPAC Name]
2-(4-Méthoxyphényl)-2-méthylpropanenitrile [French] [ACD/IUPAC Name]
2-(4-Methoxyphenyl)-2-methylpropannitril [German] [ACD/IUPAC Name]
2-(4-methoxy-phenyl)-2-methyl-propionitrile
5351-07-5 [RN]
Benzeneacetonitrile, 4-methoxy-α,α-dimethyl- [ACD/Index Name]
MFCD00229868 [MDL number]
[5351-07-5] [RN]
100505-13-3 [RN]
2-(4-Methoxyphenyl)-2-methylpropionitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

05.07.5351 [DBID]
5351/7/5 0:00:00 [DBID]
CCRIS 4693 [DBID]
NSC98 [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: 284.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.4±3.0 kJ/mol
Flash Point: 119.8±16.5 °C
Index of Refraction: 1.502
Molar Refractivity: 51.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 100.57
ACD/KOC (pH 5.5): 944.02
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 100.57
ACD/KOC (pH 7.4): 944.02
Polar Surface Area: 33 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 34.4±3.0 dyne/cm
Molar Volume: 173.5±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00239  (Modified Grain method)
    Subcooled liquid VP: 0.00507 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):  224.8
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  340.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.451E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -4.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9191
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4593  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4534  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5594
   Biowin6 (MITI Non-Linear Model):   0.4904
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0594
 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):  0.676 Pa (0.00507 mm Hg)
  Log Koa (Koawin est  ): 7.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.44E-006 
       Octanol/air (Koa) model:  7.57E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00016 
       Mackay model           :  0.000355 
       Octanol/air (Koa) model:  0.000605 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.9618 E-12 cm3/molecule-sec
      Half-Life =     0.397 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.761 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000258 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  316.5
      Log Koc:  2.500 

 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 = 1.236 (BCF = 17.22)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3017  hours   (125.7 days)
    Half-Life from Model Lake : 3.302E+004  hours   (1376 days)

 Removal In Wastewater Treatment:
    Total removal:               3.14  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       0.363           9.52         1000       
   Water     22              900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  0.184           8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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