ChemSpider 2D Image | [(4-Chlorophenyl)hydrazono]malononitrile | C9H5ClN4

[(4-Chlorophenyl)hydrazono]malononitrile

  • Molecular FormulaC9H5ClN4
  • Average mass204.616 Da
  • Monoisotopic mass204.020279 Da
  • ChemSpider ID63532

More details:

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

[(4-Chlorophenyl)hydrazono]malononitrile [ACD/IUPAC Name]
[(4-Chlorophényl)hydrazono]malononitrile [French] [ACD/IUPAC Name]
[(4-Chlorphenyl)hydrazono]malononitril [German] [ACD/IUPAC Name]
2-[2-(4-Chlorophenyl)hydrazinylidene]propanedinitrile
946-76-9 [RN]
Propanedinitrile, 2-[2-(4-chlorophenyl)hydrazinylidene]- [ACD/Index Name]
((4-Chlorophenyl)hydrazono)propanedinitrile
(4-Chlorophenyl)carbonohydrazonoyl dicyanide
{[(4-chlorophenyl)amino]azamethylene}methane-1,1-dicarbonitrile
2-((4-Chlorophenyl)hydrazono)malononitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1842095 [DBID]
ZINC00045245 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 320.2±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.2±3.0 kJ/mol
Flash Point: 147.5±28.4 °C
Index of Refraction: 1.611
Molar Refractivity: 56.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 108.85
ACD/KOC (pH 5.5): 932.74
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 7.36
ACD/KOC (pH 7.4): 63.04
Polar Surface Area: 72 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 50.4±7.0 dyne/cm
Molar Volume: 161.3±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) =  3.15
    Log Kow (Exper. database match) =  3.39
       Exper. Ref:  Sturdik,E et al. (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.67E-006  (Modified Grain method)
    Subcooled liquid VP: 4.8E-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):  52.75
       log Kow used: 3.39 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2680.7 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 :   4.29E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.894E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (exp database)
  Log Kaw used:  -6.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0817
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3756  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2568  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2857
   Biowin6 (MITI Non-Linear Model):   0.0659
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0521
 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):  0.0064 Pa (4.8E-005 mm Hg)
  Log Koa (Koawin est  ): 10.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000469 
       Octanol/air (Koa) model:  0.00344 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0166 
       Mackay model           :  0.0361 
       Octanol/air (Koa) model:  0.216 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.4549 E-12 cm3/molecule-sec
      Half-Life =     0.859 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.305 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0264 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  521.5
      Log Koc:  2.717 

 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 = 1.910 (BCF = 81.34)
       log Kow used: 3.39 (expkow database)

 Volatilization from Water:
    Henry LC:  4.29E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.952E+005  hours   (8134 days)
    Half-Life from Model Lake :  2.13E+006  hours   (8.874E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       0.0309          20.6         1000       
   Water     12.1            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.675           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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