ChemSpider 2D Image | 3-(2-CHLORO-3,4-DIMETHOXYPHENYL)ACRYLONITRILE | C11H10ClNO2

3-(2-CHLORO-3,4-DIMETHOXYPHENYL)ACRYLONITRILE

  • Molecular FormulaC11H10ClNO2
  • Average mass223.656 Da
  • Monoisotopic mass223.040009 Da
  • ChemSpider ID2055359

More details:

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

175136-03-5 [RN]
2-Propenenitrile, 3-(2-chloro-3,4-dimethoxyphenyl)- [ACD/Index Name]
3-(2-Chlor-3,4-dimethoxyphenyl)acrylonitril [German] [ACD/IUPAC Name]
3-(2-Chloro-3,4-dimethoxyphenyl)-2-propenenitrile
3-(2-CHLORO-3,4-DIMETHOXYPHENYL)ACRYLONITRILE [ACD/IUPAC Name]
3-(2-Chloro-3,4-diméthoxyphényl)acrylonitrile [French] [ACD/IUPAC Name]
3-(2-chloro-3,4-dimethoxyphenyl)prop-2-enenitrile

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

Maybridge1_002069 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 370.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.7±3.0 kJ/mol
Flash Point: 177.8±26.5 °C
Index of Refraction: 1.570
Molar Refractivity: 60.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 56.64
ACD/KOC (pH 5.5): 625.89
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 56.64
ACD/KOC (pH 7.4): 625.89
Polar Surface Area: 42 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 183.7±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.73E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000265 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):  272.3
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  128.83 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-008  atm-m3/mole
   Group Method:   1.34E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.112E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -6.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.314
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0295
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2997  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4487  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5447
   Biowin6 (MITI Non-Linear Model):   0.2820
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2928
 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):  0.0353 Pa (0.000265 mm Hg)
  Log Koa (Koawin est  ): 8.314
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.49E-005 
       Octanol/air (Koa) model:  5.06E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00306 
       Mackay model           :  0.00675 
       Octanol/air (Koa) model:  0.00403 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.9853 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  24.2013 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.584 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    5.304 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.052500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    21.829 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    10.914 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0049 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  291.4
      Log Koc:  2.465 

 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 = 0.938 (BCF = 8.679)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        655  hours   (27.29 days)
    Half-Life from Model Lake :       7270  hours   (302.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.555           10.9         1000       
   Water     28.4            900          1000       
   Soil      70.9            1.8e+003     1000       
   Sediment  0.129           8.1e+003     0          
     Persistence Time: 845 hr

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