ChemSpider 2D Image | N-(4-{[(2E)-2-(3-Hydroxy-4-methoxybenzylidene)hydrazino]carbonyl}phenyl)cyclohexanecarboxamide | C22H25N3O4

N-(4-{[(2E)-2-(3-Hydroxy-4-methoxybenzylidene)hydrazino]carbonyl}phenyl)cyclohexanecarboxamide

  • Molecular FormulaC22H25N3O4
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5268145

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzoic acid, 4-[(cyclohexylcarbonyl)amino]-, 2-[(1E)-(3-hydroxy-4-methoxyphenyl)methylene]hydrazide [ACD/Index Name]
N-(4-{[(2E)-2-(3-Hydroxy-4-methoxybenzyliden)hydrazino]carbonyl}phenyl)cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-(4-{[(2E)-2-(3-Hydroxy-4-methoxybenzylidene)hydrazino]carbonyl}phenyl)cyclohexanecarboxamide [ACD/IUPAC Name]
N-(4-{[(2E)-2-(3-Hydroxy-4-méthoxybenzylidène)hydrazino]carbonyl}phényl)cyclohexanecarboxamide [French] [ACD/IUPAC Name]
4-(cyclohexanecarbonylamino)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide
444654-62-0 [RN]
benzoic acid, 4-[(cyclohexylcarbonyl)amino]-, [(1E)-(3-hydroxy-4-methoxyphenyl)methylene]hydrazide
benzoic acid, 4-[(cyclohexylcarbonyl)amino]-, [(3-hydroxy-4-methoxyphenyl)methylene]hydrazide
Cyclohexanecarboxylic acid [4-(3-hydroxy-4-methoxy-benzylidene-hydrazinocarbonyl)-phenyl]-amide
KSQUHBQQIOVWTQ-OEAKJJBVSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41006909 [DBID]

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-016  (Modified Grain method)
    Subcooled liquid VP: 2.48E-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):  3.336
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  98.204 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.71E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.600E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -15.401  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0171
   Biowin2 (Non-Linear Model)     :   0.9624
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2693  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5994  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0810
   Biowin6 (MITI Non-Linear Model):   0.0177
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7482
 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):  3.31E-011 Pa (2.48E-013 mm Hg)
  Log Koa (Koawin est  ): 18.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.07E+004 
       Octanol/air (Koa) model:  1.95E+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 = 103.5239 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.240 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.672E+004
      Log Koc:  4.670 

 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 = 1.997 (BCF = 99.24)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  9.71E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.199E+014  hours   (4.996E+012 days)
    Half-Life from Model Lake : 1.308E+015  hours   (5.45E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       0.000519        2.48         1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.843           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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