ChemSpider 2D Image | (7E)-N-Cyclohexyl-7-(4-methoxybenzylidene)-3-(4-methoxyphenyl)-3,3a,4,5,6,7-hexahydro-2H-indazole-2-carboxamide | C29H35N3O3

(7E)-N-Cyclohexyl-7-(4-methoxybenzylidene)-3-(4-methoxyphenyl)-3,3a,4,5,6,7-hexahydro-2H-indazole-2-carboxamide

  • Molecular FormulaC29H35N3O3
  • Average mass473.607 Da
  • Monoisotopic mass473.267853 Da
  • ChemSpider ID4868341
  • Double-bond stereo - Double-bond stereo


More details:






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

(7E)-N-Cyclohexyl-7-(4-methoxybenzyliden)-3-(4-methoxyphenyl)-3,3a,4,5,6,7-hexahydro-2H-indazol-2-carboxamid [German] [ACD/IUPAC Name]
(7E)-N-Cyclohexyl-7-(4-methoxybenzylidene)-3-(4-methoxyphenyl)-3,3a,4,5,6,7-hexahydro-2H-indazole-2-carboxamide [ACD/IUPAC Name]
(7E)-N-Cyclohexyl-7-(4-méthoxybenzylidène)-3-(4-méthoxyphényl)-3,3a,4,5,6,7-hexahydro-2H-indazole-2-carboxamide [French] [ACD/IUPAC Name]
2H-Indazole-2-carboxamide, N-cyclohexyl-3,3a,4,5,6,7-hexahydro-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylene]-, (7E)- [ACD/Index Name]
(7E)-N-cyclohexyl-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carboxamide
304643-86-5 [RN]
7-(4-Methoxy-benzylidene)-3-(4-methoxy-phenyl)-3,3a,4,5,6,7-hexahydro-indazole-2-carboxylic acid cyclohexylamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.629
Molar Refractivity: 136.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.45
ACD/LogD (pH 5.5): 5.64
ACD/BCF (pH 5.5): 11475.45
ACD/KOC (pH 5.5): 28012.29
ACD/LogD (pH 7.4): 5.64
ACD/BCF (pH 7.4): 11495.95
ACD/KOC (pH 7.4): 28062.34
Polar Surface Area: 63 Å2
Polarizability: 54.2±0.5 10-24cm3
Surface Tension: 46.0±7.0 dyne/cm
Molar Volume: 385.1±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) =  8.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.82E-014  (Modified Grain method)
    Subcooled liquid VP: 2.27E-011 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):  4.823e-005
       log Kow used: 8.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00020711 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.228E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.59  (KowWin est)
  Log Kaw used:  -11.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7859
   Biowin2 (Non-Linear Model)     :   0.6857
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0363  (months      )
   Biowin4 (Primary Survey Model) :   3.3187  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0607
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6521
 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):  3.03E-009 Pa (2.27E-011 mm Hg)
  Log Koa (Koawin est  ): 19.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  991 
       Octanol/air (Koa) model:  2.31E+007 
   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 = 168.2993 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.763 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   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    :  3.901E+006
      Log Koc:  6.591 

 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 = 2.625 (BCF = 421.6)
       log Kow used: 8.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.262E+010  hours   (5.256E+008 days)
    Half-Life from Model Lake : 1.376E+011  hours   (5.734E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00553         0.868        1000       
   Water     1.31            1.44e+003    1000       
   Soil      34.3            2.88e+003    1000       
   Sediment  64.4            1.3e+004     0          
     Persistence Time: 5.16e+003 hr




                    

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