ChemSpider 2D Image | 4-CYCLOHEXANEAMIDO-N-[(PHENYLCARBAMOYL)AMINO]BENZAMIDE | C21H24N4O3

4-CYCLOHEXANEAMIDO-N-[(PHENYLCARBAMOYL)AMINO]BENZAMIDE

  • Molecular FormulaC21H24N4O3
  • Average mass380.440 Da
  • Monoisotopic mass380.184845 Da
  • ChemSpider ID875075

More details:

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

2-{4-[(Cyclohexylcarbonyl)amino]benzoyl}-N-phenylhydrazincarboxamid [German] [ACD/IUPAC Name]
2-{4-[(Cyclohexylcarbonyl)amino]benzoyl}-N-phenylhydrazinecarboxamide [ACD/IUPAC Name]
2-{4-[(Cyclohexylcarbonyl)amino]benzoyl}-N-phénylhydrazinecarboxamide [French] [ACD/IUPAC Name]
4-CYCLOHEXANEAMIDO-N-[(PHENYLCARBAMOYL)AMINO]BENZAMIDE
Benzoic acid, 4-[(cyclohexylcarbonyl)amino]-, 2-[(phenylamino)carbonyl]hydrazide [ACD/Index Name]
2-({4-[(cyclohexylcarbonyl)amino]phenyl}carbonyl)-N-phenylhydrazinecarboxamide
2-{4-[(cyclohexylcarbonyl)amino]benzoyl}-N-phenyl-1-hydrazinecarboxamide
443666-29-3 [RN]
AC1LK7IF
AGN-PC-0JZDEV
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41006842 [DBID]
ZINC00674507 [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: 1.651
    Molar Refractivity: 107.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.39
    ACD/LogD (pH 5.5): 2.47
    ACD/BCF (pH 5.5): 44.09
    ACD/KOC (pH 5.5): 522.97
    ACD/LogD (pH 7.4): 2.43
    ACD/BCF (pH 7.4): 40.77
    ACD/KOC (pH 7.4): 483.60
    Polar Surface Area: 99 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 63.5±3.0 dyne/cm
    Molar Volume: 295.2±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  668.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-015  (Modified Grain method)
    Subcooled liquid VP: 1.12E-012 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):  3.669
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.557 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.678E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -19.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9047
   Biowin2 (Non-Linear Model)     :   0.8906
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3262  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5092  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4810
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9331
 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):  1.49E-010 Pa (1.12E-012 mm Hg)
  Log Koa (Koawin est  ): 22.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E+004 
       Octanol/air (Koa) model:  1.95E+010 
   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 =  75.8780 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.692 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    :  1.419E+004
      Log Koc:  4.152 

 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 = 2.043 (BCF = 110.4)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.02E+018  hours   (4.248E+016 days)
    Half-Life from Model Lake : 1.112E+019  hours   (4.635E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       1.4e-008        3.38         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.962           8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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