ChemSpider 2D Image | [(3-Chloro-2-methylphenyl)hydrazono]malononitrile | C10H7ClN4

[(3-Chloro-2-methylphenyl)hydrazono]malononitrile

  • Molecular FormulaC10H7ClN4
  • Average mass218.642 Da
  • Monoisotopic mass218.035919 Da
  • ChemSpider ID836878

More details:

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

[(3-Chlor-2-methylphenyl)hydrazono]malononitril [German] [ACD/IUPAC Name]
[(3-Chloro-2-methylphenyl)hydrazono]malononitrile [ACD/IUPAC Name]
[(3-Chloro-2-méthylphényl)hydrazono]malononitrile [French] [ACD/IUPAC Name]
Propanedinitrile, 2-[2-(3-chloro-2-methylphenyl)hydrazinylidene]- [ACD/Index Name]
[2-(3-chloro-2-methylphenyl)hydrazinylidene]propanedinitrile
{[(3-chloro-2-methylphenyl)amino]azamethylene}methane-1,1-dicarbonitrile
2-[(3-chloro-2-methylphenyl)hydrazinylidene]propanedinitrile
2-[(3-Chloro-2-methyl-phenyl)-hydrazono]-malononitrile
2-[2-(3-chloro-2-methylphenyl)hydrazono]malononitrile
349631-33-0 [RN]
More...

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

ZINC00578917 [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: 325.6±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.8±3.0 kJ/mol
    Flash Point: 150.7±30.7 °C
    Index of Refraction: 1.601
    Molar Refractivity: 60.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.55
    ACD/LogD (pH 5.5): 3.34
    ACD/BCF (pH 5.5): 191.06
    ACD/KOC (pH 5.5): 1387.24
    ACD/LogD (pH 7.4): 2.15
    ACD/BCF (pH 7.4): 12.28
    ACD/KOC (pH 7.4): 89.15
    Polar Surface Area: 72 Å2
    Polarizability: 24.0±0.5 10-24cm3
    Surface Tension: 46.5±7.0 dyne/cm
    Molar Volume: 176.5±7.0 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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-006  (Modified Grain method)
    Subcooled liquid VP: 2.53E-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):  24.38
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  854.44 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 :   4.74E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.584E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -6.713  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1297
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2698  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1680  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2773
   Biowin6 (MITI Non-Linear Model):   0.0537
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2243
 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):  0.00337 Pa (2.53E-005 mm Hg)
  Log Koa (Koawin est  ): 10.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000889 
       Octanol/air (Koa) model:  0.00635 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0311 
       Mackay model           :  0.0664 
       Octanol/air (Koa) model:  0.337 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.9218 E-12 cm3/molecule-sec
      Half-Life =     0.290 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.476 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0488 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  880.2
      Log Koc:  2.945 

 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 = 2.146 (BCF = 140.1)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  4.74E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.826E+005  hours   (7610 days)
    Half-Life from Model Lake : 1.993E+006  hours   (8.303E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.0317          6.95         1000       
   Water     12              900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  1.4             8.1e+003     0          
     Persistence Time: 1.72e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement