ChemSpider 2D Image | N'-(3,4-dimethylphenyl)-N-[(phenylcarbamothioyl)amino]succinamide | C19H22N4O2S

N'-(3,4-dimethylphenyl)-N-[(phenylcarbamothioyl)amino]succinamide

  • Molecular FormulaC19H22N4O2S
  • Average mass370.469 Da
  • Monoisotopic mass370.146332 Da
  • ChemSpider ID3460334

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

Butanoic acid, 4-[(3,4-dimethylphenyl)amino]-4-oxo-, 2-[(phenylamino)thioxomethyl]hydrazide [ACD/Index Name]
N-(3,4-Dimethylphenyl)-4-oxo-4-[2-(phenylcarbamothioyl)hydrazino]butanamid [German] [ACD/IUPAC Name]
N-(3,4-Dimethylphenyl)-4-oxo-4-[2-(phenylcarbamothioyl)hydrazino]butanamide [ACD/IUPAC Name]
N-(3,4-Diméthylphényl)-4-oxo-4-[2-(phénylcarbamothioyl)hydrazino]butanamide [French] [ACD/IUPAC Name]
N'-(3,4-dimethylphenyl)-N-[(phenylcarbamothioyl)amino]butanediamide
N'-(3,4-dimethylphenyl)-N-[(phenylcarbamothioyl)amino]succinamide
356095-56-2 [RN]
4-[2-(anilinocarbonothioyl)hydrazino]-N-(3,4-dimethylphenyl)-4-oxobutanamide
4-[2-(anilinocarbothioyl)hydrazino]-N-(3,4-dimethylphenyl)-4-oxobutanamide
AC1N60G9
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40760453 [DBID]
ZINC04091478 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.671
    Molar Refractivity: 107.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.98
    ACD/LogD (pH 5.5): 2.44
    ACD/BCF (pH 5.5): 41.99
    ACD/KOC (pH 5.5): 505.09
    ACD/LogD (pH 7.4): 2.42
    ACD/BCF (pH 7.4): 40.18
    ACD/KOC (pH 7.4): 483.35
    Polar Surface Area: 114 Å2
    Polarizability: 42.7±0.5 10-24cm3
    Surface Tension: 61.6±3.0 dyne/cm
    Molar Volume: 288.2±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-014  (Modified Grain method)
    Subcooled liquid VP: 1.45E-011 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):  42.86
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6001 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.150E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -13.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2289
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1444  (months      )
   Biowin4 (Primary Survey Model) :   3.5919  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2622
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5365
 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):  1.93E-009 Pa (1.45E-011 mm Hg)
  Log Koa (Koawin est  ): 16.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E+003 
       Octanol/air (Koa) model:  5.69E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.6295 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.819 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5445
      Log Koc:  3.736 

 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 = 1.135 (BCF = 13.66)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.454E+012  hours   (1.856E+011 days)
    Half-Life from Model Lake : 4.859E+013  hours   (2.025E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       0.000179        1.64         1000       
   Water     16.3            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  0.112           1.3e+004     0          
     Persistence Time: 2.26e+003 hr

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