ChemSpider 2D Image | 3-METHYL-N-{[(3-METHYLPHENYL)CARBAMOTHIOYL]AMINO}BENZAMIDE | C16H17N3OS

3-METHYL-N-{[(3-METHYLPHENYL)CARBAMOTHIOYL]AMINO}BENZAMIDE

  • Molecular FormulaC16H17N3OS
  • Average mass299.391 Da
  • Monoisotopic mass299.109222 Da
  • ChemSpider ID604428

More details:

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

2-(3-Methylbenzoyl)-N-(3-methylphenyl)hydrazincarbothioamid [German] [ACD/IUPAC Name]
2-(3-Methylbenzoyl)-N-(3-methylphenyl)hydrazinecarbothioamide [ACD/IUPAC Name]
2-(3-Méthylbenzoyl)-N-(3-méthylphényl)hydrazinecarbothioamide [French] [ACD/IUPAC Name]
3-METHYL-N-{[(3-METHYLPHENYL)CARBAMOTHIOYL]AMINO}BENZAMIDE
Benzoic acid, 3-methyl-, 2-[[(3-methylphenyl)amino]thioxomethyl]hydrazide [ACD/Index Name]
(3-methylphenyl)-N-({[(3-methylphenyl)amino]thioxomethyl}amino)carboxamide
1-[(3-methylbenzoyl)amino]-3-(3-methylphenyl)thiourea
2-(3-methylbenzoyl)-N-(3-methylphenyl)-1-hydrazinecarbothioamide
303771-22-4 [RN]
MFCD00584942
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0016112.P001 [DBID]
CBMicro_016098 [DBID]
ZINC00066059 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.669
    Molar Refractivity: 89.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.56
    ACD/LogD (pH 5.5): 2.73
    ACD/BCF (pH 5.5): 70.41
    ACD/KOC (pH 5.5): 731.22
    ACD/LogD (pH 7.4): 2.71
    ACD/BCF (pH 7.4): 66.11
    ACD/KOC (pH 7.4): 686.57
    Polar Surface Area: 85 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 58.8±3.0 dyne/cm
    Molar Volume: 240.0±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.7E-010  (Modified Grain method)
    Subcooled liquid VP: 3.47E-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):  12.07
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6161 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.208E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -10.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9245
   Biowin2 (Non-Linear Model)     :   0.9310
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3336  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4842  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2762
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2388
 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):  4.63E-006 Pa (3.47E-008 mm Hg)
  Log Koa (Koawin est  ): 14.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.648 
       Octanol/air (Koa) model:  71.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.3137 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.704 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  768.4
      Log Koc:  2.886 

 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 = 2.015 (BCF = 103.4)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.567E+009  hours   (1.486E+008 days)
    Half-Life from Model Lake : 3.891E+010  hours   (1.621E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       7.65e-005       1.41         1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.9             8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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