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ChemSpider 2D Image | N,N'-Bis(4-methylphenyl)-1,2-hydrazinedicarbothioamide | C16H18N4S2

N,N'-Bis(4-methylphenyl)-1,2-hydrazinedicarbothioamide

  • Molecular FormulaC16H18N4S2
  • Average mass330.471 Da
  • Monoisotopic mass330.097290 Da
  • ChemSpider ID3475597

More details:

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

1,2-Hydrazinedicarbothioamide, N1,N2-bis(4-methylphenyl)- [ACD/Index Name]
N,N'-Bis(4-methylphenyl)-1,2-hydrazindicarbothioamid [German] [ACD/IUPAC Name]
N,N'-Bis(4-methylphenyl)-1,2-hydrazinedicarbothioamide [ACD/IUPAC Name]
N,N'-Bis(4-méthylphényl)-1,2-hydrazinedicarbothioamide [French] [ACD/IUPAC Name]
1,2-HYDRAZINEDICARBOTHIOAMIDE,N1,N2-BIS(4-METHYLPHENYL)-
2209-25-8 [RN]
MLS002608359

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

NSC42070 [DBID]
ZINC01674980 [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: 456.3±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 229.7±29.6 °C
Index of Refraction: 1.745
Molar Refractivity: 101.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 239.40
ACD/KOC (pH 5.5): 1752.06
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 145.29
ACD/KOC (pH 7.4): 1063.36
Polar Surface Area: 112 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 71.2±3.0 dyne/cm
Molar Volume: 249.4±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.66E-010  (Modified Grain method)
    Subcooled liquid VP: 7.63E-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):  5.2
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0067228 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.078E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -9.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.079
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1199
   Biowin2 (Non-Linear Model)     :   0.9923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2108  (months      )
   Biowin4 (Primary Survey Model) :   3.6448  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2421
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8067
 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):  1.02E-005 Pa (7.63E-008 mm Hg)
  Log Koa (Koawin est  ): 13.079
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.295 
       Octanol/air (Koa) model:  2.94 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.914 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.8571 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.556 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1747
      Log Koc:  3.242 

 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 = 2.179 (BCF = 151.1)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.503E+007  hours   (3.96E+006 days)
    Half-Life from Model Lake : 1.037E+009  hours   (4.32E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       0.000861        1.11         1000       
   Water     8.96            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.41            1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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