ChemSpider 2D Image | 2-[(4-Chlorophenyl)amino]-N'-[(1Z)-2-methylcyclohexylidene]acetohydrazide | C15H20ClN3O

2-[(4-Chlorophenyl)amino]-N'-[(1Z)-2-methylcyclohexylidene]acetohydrazide

  • Molecular FormulaC15H20ClN3O
  • Average mass293.792 Da
  • Monoisotopic mass293.129486 Da
  • ChemSpider ID4490219

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(4-Chlorophenyl)amino]-N'-[(1Z)-2-methylcyclohexylidene]acetohydrazide [ACD/IUPAC Name]
2-[(4-Chlorophényl)amino]-N'-[(1Z)-2-méthylcyclohexylidène]acétohydrazide [French] [ACD/IUPAC Name]
2-[(4-Chlorphenyl)amino]-N'-[(1Z)-2-methylcyclohexyliden]acetohydrazid [German] [ACD/IUPAC Name]
(4-Chloro-phenylamino)-acetic acid (2-methyl-cyclohexylidene)-hydrazide
2-[(4-chlorophenyl)amino]-N'-[(1Z)-2-methylcyclohexylidene]acetohydrazide (non-preferred name)
2-[(4-chlorophenyl)amino]-N-[(2-methylcyclohexylidene)azamethyl]acetamide
2-[(4-CHLOROPHENYL)AMINO]-N`-[(1Z)-2-METHYLCYCLOHEXYLIDENE]ACETOHYDRAZIDE

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

A0869/0040754 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.600
Molar Refractivity: 81.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 84.94
ACD/KOC (pH 5.5): 836.24
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 85.02
ACD/KOC (pH 7.4): 837.08
Polar Surface Area: 53 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 44.0±7.0 dyne/cm
Molar Volume: 236.9±7.0 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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-008  (Modified Grain method)
    Subcooled liquid VP: 5.67E-007 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):  2.171
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  163.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.06E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.083E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -8.606  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.046
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1915
   Biowin2 (Non-Linear Model)     :   0.0061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2084  (months      )
   Biowin4 (Primary Survey Model) :   3.1501  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1394
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7199
 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):  7.56E-005 Pa (5.67E-007 mm Hg)
  Log Koa (Koawin est  ): 13.046
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0397 
       Octanol/air (Koa) model:  2.73 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.589 
       Mackay model           :  0.76 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.2240 E-12 cm3/molecule-sec
      Half-Life =     0.322 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.863 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.675 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.099E+004
      Log Koc:  4.041 

 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 = 2.716 (BCF = 519.9)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  6.06E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.656E+007  hours   (6.9E+005 days)
    Half-Life from Model Lake : 1.807E+008  hours   (7.527E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       0.000792        7.73         1000       
   Water     7.82            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  6.71            1.3e+004     0          
     Persistence Time: 3.06e+003 hr

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