ChemSpider 2D Image | N-(4-{[2-(Pentanoylcarbamothioyl)hydrazino]carbonyl}phenyl)cyclohexanecarboxamide | C20H28N4O3S

N-(4-{[2-(Pentanoylcarbamothioyl)hydrazino]carbonyl}phenyl)cyclohexanecarboxamide

  • Molecular FormulaC20H28N4O3S
  • Average mass404.526 Da
  • Monoisotopic mass404.188202 Da
  • ChemSpider ID3965021

More details:

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

Benzoic acid, 4-[(cyclohexylcarbonyl)amino]-, 2-[[(1-oxopentyl)amino]thioxomethyl]hydrazide [ACD/Index Name]
N-(4-{[2-(Pentanoylcarbamothioyl)hydrazino]carbonyl}phenyl)cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-(4-{[2-(Pentanoylcarbamothioyl)hydrazino]carbonyl}phenyl)cyclohexanecarboxamide [ACD/IUPAC Name]
N-(4-{[2-(Pentanoylcarbamothioyl)hydrazino]carbonyl}phényl)cyclohexanecarboxamide [French] [ACD/IUPAC Name]
4-CYCLOHEXANEAMIDO-N-[(PENTANAMIDOMETHANETHIOYL)AMINO]BENZAMIDE
Cyclohexanecarboxylic acid [4-(N'-pentanoylaminocarbothioyl-hydrazinocarbonyl)-phenyl]-amide
MFCD05054764
N-(4-{[2-(pentanoylcarbamothioyl)hydrazinyl]carbonyl}phenyl)cyclohexanecarboxamide
N-[({[4-(cyclohexylcarbonylamino)phenyl]carbonylamino}amino)thioxomethyl]pentanamide
N-[4-({2-[(pentanoylamino)carbonothioyl]hydrazino}carbonyl)phenyl]cyclohexanecarboxamide
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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: 1.604
    Molar Refractivity: 112.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.45
    ACD/LogD (pH 5.5): 2.55
    ACD/BCF (pH 5.5): 50.58
    ACD/KOC (pH 5.5): 575.94
    ACD/LogD (pH 7.4): 2.34
    ACD/BCF (pH 7.4): 31.33
    ACD/KOC (pH 7.4): 356.73
    Polar Surface Area: 131 Å2
    Polarizability: 44.7±0.5 10-24cm3
    Surface Tension: 58.6±3.0 dyne/cm
    Molar Volume: 327.7±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  703.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.97E-017  (Modified Grain method)
    Subcooled liquid VP: 1.32E-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):  2.253
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.303 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.119E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -15.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.003
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0837
   Biowin2 (Non-Linear Model)     :   0.9889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4951  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9440  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3184
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5613
 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):  1.76E-011 Pa (1.32E-013 mm Hg)
  Log Koa (Koawin est  ): 19.003
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E+005 
       Octanol/air (Koa) model:  2.47E+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 = 107.3781 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.195 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    :  1250
      Log Koc:  3.097 

 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 = 2.100 (BCF = 125.8)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.111E+014  hours   (4.629E+012 days)
    Half-Life from Model Lake : 1.212E+015  hours   (5.05E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       0.00123         2.39         1000       
   Water     11.5            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.16            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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