ChemSpider 2D Image | (2,4-Dichlorobenzyl)malononitrile | C10H6Cl2N2

(2,4-Dichlorobenzyl)malononitrile

  • Molecular FormulaC10H6Cl2N2
  • Average mass225.074 Da
  • Monoisotopic mass223.990799 Da
  • ChemSpider ID2044820

More details:

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

(2,4-Dichlorbenzyl)malononitril [German] [ACD/IUPAC Name]
(2,4-Dichlorobenzyl)malononitrile [ACD/IUPAC Name]
(2,4-Dichlorobenzyl)malononitrile [French] [ACD/IUPAC Name]
2-[(2,4-Dichlorophenyl)methyl]propanedinitrile
338965-08-5 [RN]
Propanedinitrile, 2-[(2,4-dichlorophenyl)methyl]- [ACD/Index Name]
[(2,4-Dichlorophenyl)methyl]methane-1,1-dicarbonitrile
2-(2,4-Dichlorobenzyl)malononitrile
dichlorobenzylmalononitrile

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

ZINC00169680 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 397.8±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.8±3.0 kJ/mol
    Flash Point: 183.0±20.7 °C
    Index of Refraction: 1.571
    Molar Refractivity: 54.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.93
    ACD/LogD (pH 5.5): 3.49
    ACD/BCF (pH 5.5): 265.40
    ACD/KOC (pH 5.5): 1890.78
    ACD/LogD (pH 7.4): 3.49
    ACD/BCF (pH 7.4): 265.40
    ACD/KOC (pH 7.4): 1890.78
    Polar Surface Area: 48 Å2
    Polarizability: 21.7±0.5 10-24cm3
    Surface Tension: 53.2±3.0 dyne/cm
    Molar Volume: 166.3±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-005  (Modified Grain method)
    Subcooled liquid VP: 9.29E-005 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):  7.647
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  351.28 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 :   7.46E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.686E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -7.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.456
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9442
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0490  (months      )
   Biowin4 (Primary Survey Model) :   2.9934  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1165
   Biowin6 (MITI Non-Linear Model):   0.0217
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5424
 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):  0.0124 Pa (9.29E-005 mm Hg)
  Log Koa (Koawin est  ): 11.456
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000242 
       Octanol/air (Koa) model:  0.0701 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00867 
       Mackay model           :  0.019 
       Octanol/air (Koa) model:  0.849 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4105 E-12 cm3/molecule-sec
      Half-Life =     4.437 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    53.247 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2798
      Log Koc:  3.447 

 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 = 2.331 (BCF = 214.1)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  7.46E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.177E+006  hours   (4.906E+004 days)
    Half-Life from Model Lake : 1.285E+007  hours   (5.352E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.00351         106          1000       
   Water     8.58            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  2.22            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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