ChemSpider 2D Image | MFCD00231079 | C11H10N2O

MFCD00231079

  • Molecular FormulaC11H10N2O
  • Average mass186.210 Da
  • Monoisotopic mass186.079315 Da
  • ChemSpider ID4253314

More details:

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

120238-17-7 [RN]
2-(3-Methoxyphenyl)succinonitril [German] [ACD/IUPAC Name]
2-(3-Methoxyphenyl)succinonitrile [ACD/IUPAC Name]
2-(3-METHOXY-PHENYL)-SUCCINONITRILE
2-(3-Méthoxyphényl)succinonitrile [French] [ACD/IUPAC Name]
Butanedinitrile, 2-(3-methoxyphenyl)- [ACD/Index Name]
MFCD00231079
2-(3-methoxyphenyl)butanedinitrile

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

Density: 1.1±0.1 g/cm3
Boiling Point: 383.6±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.2±3.0 kJ/mol
Flash Point: 163.1±18.0 °C
Index of Refraction: 1.531
Molar Refractivity: 51.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.88
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 6.35
ACD/KOC (pH 5.5): 130.71
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 6.35
ACD/KOC (pH 7.4): 130.71
Polar Surface Area: 57 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 166.8±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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.54E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000198 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):  3316
       log Kow used: 1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3309.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.04E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.616E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -8.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.563
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4048
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5648  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5258  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5696
   Biowin6 (MITI Non-Linear Model):   0.5330
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6119
 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):  0.0264 Pa (0.000198 mm Hg)
  Log Koa (Koawin est  ): 9.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000114 
       Octanol/air (Koa) model:  0.000897 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00409 
       Mackay model           :  0.00901 
       Octanol/air (Koa) model:  0.067 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.1097 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.463 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00655 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  759.2
      Log Koc:  2.880 

 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 = 0.134 (BCF = 1.361)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  8.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.937E+006  hours   (4.14E+005 days)
    Half-Life from Model Lake : 1.084E+008  hours   (4.517E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00103         4.93         1000       
   Water     39.7            900          1000       
   Soil      60.2            1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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