ChemSpider 2D Image | N-({2-[4-(Isobutyrylamino)benzoyl]hydrazino}carbonothioyl)octanamide | C20H30N4O3S

N-({2-[4-(Isobutyrylamino)benzoyl]hydrazino}carbonothioyl)octanamide

  • Molecular FormulaC20H30N4O3S
  • Average mass406.542 Da
  • Monoisotopic mass406.203857 Da
  • ChemSpider ID4140518

More details:

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

Benzoic acid, 4-[(2-methyl-1-oxopropyl)amino]-, 2-[[(1-oxooctyl)amino]thioxomethyl]hydrazide [ACD/Index Name]
N-({2-[4-(Isobutyrylamino)benzoyl]hydrazino}carbonothioyl)octanamid [German] [ACD/IUPAC Name]
N-({2-[4-(Isobutyrylamino)benzoyl]hydrazino}carbonothioyl)octanamide [ACD/IUPAC Name]
N-({2-[4-(Isobutyrylamino)benzoyl]hydrazino}carbonothioyl)octanamide [French] [ACD/IUPAC Name]
4-(2-METHYLPROPANAMIDO)-N-[(OCTANAMIDOMETHANETHIOYL)AMINO]BENZAMIDE
MFCD07161173
N-({2-[4-(isobutyrylamino)benzoyl]hydrazino}carbothioyl)octanamide
N-[({[4-(2-methylpropanoylamino)phenyl]carbonylamino}amino)thioxomethyl]octanamide
N-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]octanamide
N-{[2-({4-[(2-methylpropanoyl)amino]phenyl}carbonyl)hydrazinyl]carbonothioyl}octanamide
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    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: 1.575
    Molar Refractivity: 114.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 0
    ACD/LogP: 3.86
    ACD/LogD (pH 5.5): 3.39
    ACD/BCF (pH 5.5): 219.91
    ACD/KOC (pH 5.5): 1648.93
    ACD/LogD (pH 7.4): 3.18
    ACD/BCF (pH 7.4): 136.02
    ACD/KOC (pH 7.4): 1019.90
    Polar Surface Area: 131 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 50.3±3.0 dyne/cm
    Molar Volume: 348.0±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  691.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-016  (Modified Grain method)
    Subcooled liquid VP: 2.8E-013 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):  1.755
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6599 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.828E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -15.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.758
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0827
   Biowin2 (Non-Linear Model)     :   0.9886
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4907  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9411  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3371
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2477
 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):  3.73E-011 Pa (2.8E-013 mm Hg)
  Log Koa (Koawin est  ): 18.758
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.04E+004 
       Octanol/air (Koa) model:  1.41E+006 
   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 =  98.7318 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.300 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    :  1025
      Log Koc:  3.011 

 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 = 2.186 (BCF = 153.6)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.919E+013  hours   (2.05E+012 days)
    Half-Life from Model Lake : 5.366E+014  hours   (2.236E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       0.00127         2.6          1000       
   Water     11.3            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.48            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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