ChemSpider 2D Image | N'-[(4-Chlorophenyl)acetyl]cyclohexanecarbohydrazide | C15H19ClN2O2

N'-[(4-Chlorophenyl)acetyl]cyclohexanecarbohydrazide

  • Molecular FormulaC15H19ClN2O2
  • Average mass294.777 Da
  • Monoisotopic mass294.113495 Da
  • ChemSpider ID4118263

More details:

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

Benzeneacetic acid, 4-chloro-, 2-(cyclohexylcarbonyl)hydrazide [ACD/Index Name]
N'-[(4-Chlorophenyl)acetyl]cyclohexanecarbohydrazide [ACD/IUPAC Name]
N'-[(4-Chlorphenyl)acetyl]cyclohexancarbohydrazid [German] [ACD/IUPAC Name]
N'-[2-(4-Chlorophényl)acétyl]cyclohexanecarbohydrazide [French] [ACD/IUPAC Name]
2-(4-chlorophenyl)-N-(cyclohexylcarbonylamino)acetamide
875134-58-0 [RN]
Cyclohexanecarboxylic acid N'-[2-(4-chloro-phenyl)-acetyl]-hydrazide
MFCD02309738
N'-[2-(4-chlorophenyl)acetyl]cyclohexanecarbohydrazide
N`-[2-(4-CHLOROPHENYL)ACETYL]CYCLOHEXANECARBOHYDRAZIDE

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

ZINC06930708 [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: 534.7±29.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.1±3.0 kJ/mol
    Flash Point: 277.2±24.3 °C
    Index of Refraction: 1.560
    Molar Refractivity: 78.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.14
    ACD/LogD (pH 5.5): 2.79
    ACD/BCF (pH 5.5): 77.65
    ACD/KOC (pH 5.5): 784.46
    ACD/LogD (pH 7.4): 2.79
    ACD/BCF (pH 7.4): 77.64
    ACD/KOC (pH 7.4): 784.35
    Polar Surface Area: 58 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 48.2±3.0 dyne/cm
    Molar Volume: 241.6±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-010  (Modified Grain method)
    Subcooled liquid VP: 1.8E-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):  33.44
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7481.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.925E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -8.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4795
   Biowin2 (Non-Linear Model)     :   0.0681
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2663  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1886  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4434
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6303
 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):  2.4E-006 Pa (1.8E-008 mm Hg)
  Log Koa (Koawin est  ): 12.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25 
       Octanol/air (Koa) model:  0.252 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.953 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.7728 E-12 cm3/molecule-sec
      Half-Life =     0.372 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.461 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.352E+004
      Log Koc:  4.131 

 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 = 1.640 (BCF = 43.65)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.851E+007  hours   (1.605E+006 days)
    Half-Life from Model Lake : 4.202E+008  hours   (1.751E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       0.0134          8.92         1000       
   Water     12.9            900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.322           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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