ChemSpider 2D Image | (2-Chlorobenzyl)malononitrile | C10H7ClN2

(2-Chlorobenzyl)malononitrile

  • Molecular FormulaC10H7ClN2
  • Average mass190.629 Da
  • Monoisotopic mass190.029770 Da
  • ChemSpider ID35471

More details:

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

(2-Chlorbenzyl)malononitril [German] [ACD/IUPAC Name]
(2-Chlorobenzyl)malononitrile [ACD/IUPAC Name]
(2-Chlorobenzyl)malononitrile [French] [ACD/IUPAC Name]
(2-chlorobenzyl)propanedinitrile
Propanedinitrile, 2-[(2-chlorophenyl)methyl]- [ACD/Index Name]
2-(2-chlorobenzyl)malononitrile
2-[(2-chlorophenyl)methyl]propanedinitrile
2-chlorobenzyl malononitrile
2-Chlorobenzylmalononitrile
40915-55-7 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 370.3±27.0 °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: 171.5±18.0 °C
Index of Refraction: 1.558
Molar Refractivity: 49.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 67.04
ACD/KOC (pH 5.5): 706.18
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 67.04
ACD/KOC (pH 7.4): 706.18
Polar Surface Area: 48 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 154.4±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.06E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000261 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):  40.98
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1463.6 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 :   1.01E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.097E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -7.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.674
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1430
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3317  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2084  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2210
   Biowin6 (MITI Non-Linear Model):   0.0778
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2355
 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):  0.0348 Pa (0.000261 mm Hg)
  Log Koa (Koawin est  ): 10.674
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.62E-005 
       Octanol/air (Koa) model:  0.0116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0031 
       Mackay model           :  0.00685 
       Octanol/air (Koa) model:  0.481 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.9061 E-12 cm3/molecule-sec
      Half-Life =     3.681 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    44.167 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00498 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1727
      Log Koc:  3.237 

 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 = 1.834 (BCF = 68.29)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.004E+005  hours   (3.335E+004 days)
    Half-Life from Model Lake : 8.731E+006  hours   (3.638E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       0.00755         88.3         1000       
   Water     12              900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.531           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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