ChemSpider 2D Image | [1-(4-Chlorophenyl)-3,3-bis(methylsulfanyl)-2-propen-1-ylidene]malononitrile | C14H11ClN2S2

[1-(4-Chlorophenyl)-3,3-bis(methylsulfanyl)-2-propen-1-ylidene]malononitrile

  • Molecular FormulaC14H11ClN2S2
  • Average mass306.833 Da
  • Monoisotopic mass306.005219 Da
  • ChemSpider ID2006741

More details:

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

[1-(4-Chlorophenyl)-3,3-bis(methylsulfanyl)-2-propen-1-ylidene]malononitrile [ACD/IUPAC Name]
[1-(4-Chlorophényl)-3,3-bis(méthylsulfanyl)-2-propén-1-ylidène]malononitrile [French] [ACD/IUPAC Name]
[1-(4-Chlorphenyl)-3,3-bis(methylsulfanyl)-2-propen-1-yliden]malononitril [German] [ACD/IUPAC Name]
Propanedinitrile, 2-[1-(4-chlorophenyl)-3,3-bis(methylthio)-2-propen-1-ylidene]- [ACD/Index Name]
[1-(4-chlorophenyl)-3,3-dimethylthioprop-2-enylidene]methane-1,1-dicarbonitrile
64573-35-9 [RN]
ST50307333

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

ZINC02170018 [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: 389.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.9±3.0 kJ/mol
Flash Point: 189.4±27.9 °C
Index of Refraction: 1.634
Molar Refractivity: 84.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 906.38
ACD/KOC (pH 5.5): 4554.51
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 906.38
ACD/KOC (pH 7.4): 4554.51
Polar Surface Area: 98 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 236.2±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-008  (Modified Grain method)
    Subcooled liquid VP: 3.63E-007 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):  1.016
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  238.62 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 :   1.64E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.450E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -9.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.594
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0331
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1498  (months      )
   Biowin4 (Primary Survey Model) :   3.1093  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0113
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1806
 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):  4.84E-005 Pa (3.63E-007 mm Hg)
  Log Koa (Koawin est  ): 13.594
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.062 
       Octanol/air (Koa) model:  9.64 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.691 
       Mackay model           :  0.832 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.1072 E-12 cm3/molecule-sec
      Half-Life =     0.758 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.098 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.024300 E-17 cm3/molecule-sec
      Half-Life =    47.160 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.762 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.875E+004
      Log Koc:  4.769 

 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 = 2.706 (BCF = 507.7)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.253E+007  hours   (2.606E+006 days)
    Half-Life from Model Lake : 6.822E+008  hours   (2.842E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.000284        17.9         1000       
   Water     7.84            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  6.43            1.3e+004     0          
     Persistence Time: 3.05e+003 hr

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