ChemSpider 2D Image | N'-Cyclohexylidene-3-[4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]propanehydrazide | C23H36N2O2

N'-Cyclohexylidene-3-[4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]propanehydrazide

  • Molecular FormulaC23H36N2O2
  • Average mass372.544 Da
  • Monoisotopic mass372.277679 Da
  • ChemSpider ID2123886

More details:

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

Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 2-cyclohexylidenehydrazide [ACD/Index Name]
N'-Cyclohexyliden-3-[4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]propanhydrazid [German] [ACD/IUPAC Name]
N'-Cyclohexylidene-3-[4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]propanehydrazide [ACD/IUPAC Name]
N'-Cyclohexylidène-3-[4-hydroxy-3,5-bis(2-méthyl-2-propanyl)phényl]propanehydrazide [French] [ACD/IUPAC Name]
N'-cyclohexylidene-3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanohydrazide

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

ZINC04989761 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.539
Molar Refractivity: 111.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 5.31
ACD/BCF (pH 5.5): 6411.51
ACD/KOC (pH 5.5): 18470.03
ACD/LogD (pH 7.4): 5.31
ACD/BCF (pH 7.4): 6418.92
ACD/KOC (pH 7.4): 18491.39
Polar Surface Area: 62 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 35.7±7.0 dyne/cm
Molar Volume: 355.2±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) =  6.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-011  (Modified Grain method)
    Subcooled liquid VP: 1.38E-009 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):  0.02328
       log Kow used: 6.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.47595 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.443E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.87  (KowWin est)
  Log Kaw used:  -9.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3728
   Biowin2 (Non-Linear Model)     :   0.0142
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9332  (months      )
   Biowin4 (Primary Survey Model) :   2.9745  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0855
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1158
 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):  1.84E-007 Pa (1.38E-009 mm Hg)
  Log Koa (Koawin est  ): 16.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.3 
       Octanol/air (Koa) model:  1.1E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.4029 E-12 cm3/molecule-sec
      Half-Life =     0.311 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.731 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.81E+006
      Log Koc:  6.449 

 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 = 4.141 (BCF = 1.383e+004)
       log Kow used: 6.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.797E+008  hours   (1.166E+007 days)
    Half-Life from Model Lake : 3.052E+009  hours   (1.271E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.78  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.00  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       0.00723         7.46         1000       
   Water     1.37            1.44e+003    1000       
   Soil      42.1            2.88e+003    1000       
   Sediment  56.5            1.3e+004     0          
     Persistence Time: 5.86e+003 hr

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