ChemSpider 2D Image | N-[(2-{4-[(3-Methylbutanoyl)amino]benzoyl}hydrazino)carbonothioyl]-3-(3-methylbutoxy)benzamide | C25H32N4O4S


  • Molecular FormulaC25H32N4O4S
  • Average mass484.611 Da
  • Monoisotopic mass484.214417 Da
  • ChemSpider ID4162557

More details:

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

Benzoic acid, 4-[(3-methyl-1-oxobutyl)amino]-, 2-[[[3-(3-methylbutoxy)benzoyl]amino]thioxomethyl]hydrazide [ACD/Index Name]
N-[(2-{4-[(3-Methylbutanoyl)amino]benzoyl}hydrazino)carbonothioyl]-3-(3-methylbutoxy)benzamid [German] [ACD/IUPAC Name]
N-[(2-{4-[(3-Methylbutanoyl)amino]benzoyl}hydrazino)carbonothioyl]-3-(3-methylbutoxy)benzamide [ACD/IUPAC Name]
N-[(2-{4-[(3-Méthylbutanoyl)amino]benzoyl}hydrazino)carbonothioyl]-3-(3-méthylbutoxy)benzamide [French] [ACD/IUPAC Name]
882582-15-2 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.599
    Molar Refractivity: 137.3±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 5.07
    ACD/LogD (pH 5.5): 3.03
    ACD/BCF (pH 5.5): 118.60
    ACD/KOC (pH 5.5): 1060.42
    ACD/LogD (pH 7.4): 2.86
    ACD/BCF (pH 7.4): 80.25
    ACD/KOC (pH 7.4): 717.53
    Polar Surface Area: 141 Å2
    Polarizability: 54.4±0.5 10-24cm3
    Surface Tension: 51.7±3.0 dyne/cm
    Molar Volume: 401.7±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) =  5.16
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  769.23  (Adapted Stein & Brown method)
        Melting Pt (deg C):  338.36  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.21E-019  (Modified Grain method)
        Subcooled liquid VP: 2.26E-015 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):  0.03487
           log Kow used: 5.16 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.087979 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.12E-019  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.136E-017 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.16  (KowWin est)
      Log Kaw used:  -17.062  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  22.222
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0690
       Biowin2 (Non-Linear Model)     :   0.9772
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9617  (months      )
       Biowin4 (Primary Survey Model) :   3.6365  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.5398
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.4571
     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):  3.01E-013 Pa (2.26E-015 mm Hg)
      Log Koa (Koawin est  ): 22.222
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  9.96E+006 
           Octanol/air (Koa) model:  4.09E+009 
       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 = 116.8944 E-12 cm3/molecule-sec
          Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.098 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    :  2955
          Log Koc:  3.471 
     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 = 3.277 (BCF = 1893)
           log Kow used: 5.16 (estimated)
     Volatilization from Water:
        Henry LC:  2.12E-019 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  6.08E+015  hours   (2.533E+014 days)
        Half-Life from Model Lake : 6.632E+016  hours   (2.763E+015 days)
     Removal In Wastewater Treatment:
        Total removal:              82.17  percent
        Total biodegradation:        0.71  percent
        Total sludge adsorption:    81.46  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       0.000878        2.2          1000       
       Water     5.55            1.44e+003    1000       
       Soil      70.5            2.88e+003    1000       
       Sediment  23.9            1.3e+004     0          
         Persistence Time: 3.67e+003 hr

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