ChemSpider 2D Image | 2-[(4-Chlorophenyl)sulfanyl]-N'-[(E)-(2,6-dichlorophenyl)methylene]propanehydrazide | C16H13Cl3N2OS

2-[(4-Chlorophenyl)sulfanyl]-N'-[(E)-(2,6-dichlorophenyl)methylene]propanehydrazide

  • Molecular FormulaC16H13Cl3N2OS
  • Average mass387.711 Da
  • Monoisotopic mass385.981415 Da
  • ChemSpider ID7906407

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(4-Chlorophenyl)sulfanyl]-N'-[(E)-(2,6-dichlorophenyl)methylene]propanehydrazide [ACD/IUPAC Name]
2-[(4-Chlorophényl)sulfanyl]-N'-[(E)-(2,6-dichlorophényl)méthylène]propanehydrazide [French] [ACD/IUPAC Name]
2-[(4-Chlorphenyl)sulfanyl]-N'-[(E)-(2,6-dichlorphenyl)methylen]propanhydrazid [German] [ACD/IUPAC Name]
Propanoic acid, 2-[(4-chlorophenyl)thio]-, 2-[(1E)-(2,6-dichlorophenyl)methylene]hydrazide [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.626
Molar Refractivity: 99.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.93
ACD/LogD (pH 5.5): 6.04
ACD/BCF (pH 5.5): 22884.50
ACD/KOC (pH 5.5): 45935.15
ACD/LogD (pH 7.4): 6.04
ACD/BCF (pH 7.4): 22883.12
ACD/KOC (pH 7.4): 45932.38
Polar Surface Area: 67 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 46.8±7.0 dyne/cm
Molar Volume: 281.4±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-010  (Modified Grain method)
    Subcooled liquid VP: 1.33E-008 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):  0.1984
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25962 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.957E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -9.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.934
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0157
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7226  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7923  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4253
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2511
 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):  1.77E-006 Pa (1.33E-008 mm Hg)
  Log Koa (Koawin est  ): 14.934
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69 
       Octanol/air (Koa) model:  211 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.1508 E-12 cm3/molecule-sec
      Half-Life =     0.443 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.315 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.413E+005
      Log Koc:  5.645 

 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 = 3.145 (BCF = 1396)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.147E+008  hours   (1.728E+007 days)
    Half-Life from Model Lake : 4.524E+009  hours   (1.885E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       0.000385        10.6         1000       
   Water     2.93            4.32e+003    1000       
   Soil      83.2            8.64e+003    1000       
   Sediment  13.9            3.89e+004    0          
     Persistence Time: 9.41e+003 hr

Click to predict properties on the Chemicalize site


Advertisement