ChemSpider 2D Image | Methyl 1-(N-cyclohexylbenzimidoyl)-5-methyl-3-pyrazolecarboxylate | C19H23N3O2

Methyl 1-(N-cyclohexylbenzimidoyl)-5-methyl-3-pyrazolecarboxylate

  • Molecular FormulaC19H23N3O2
  • Average mass325.405 Da
  • Monoisotopic mass325.179016 Da
  • ChemSpider ID142205

  • Double-bond stereo - Double-bond stereo

More details:

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

1-(N-Cyclohexylbenzimidoyl)-5-methyl-3-pyrazolecarboxylic acid methyl ester
1-[(Z)-(Cyclohexylimino)(phényl)méthyl]-5-méthyl-1H-pyrazole-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H-Pyrazole-3-carboxylic acid, 1-[(Z)-(cyclohexylimino)phenylmethyl]-5-methyl-, methyl ester [ACD/Index Name]
Methyl 1-(N-cyclohexylbenzimidoyl)-5-methyl-3-pyrazolecarboxylate
Methyl 1-[(Z)-(cyclohexylimino)(phenyl)methyl]-5-methyl-1H-pyrazole-3-carboxylate [ACD/IUPAC Name]
Methyl-1-[(Z)-(cyclohexylimino)(phenyl)methyl]-5-methyl-1H-pyrazol-3-carboxylat [German] [ACD/IUPAC Name]
Pyrazole-3-carboxylic acid, 1-(N-cyclohexylbenzimidoyl)-5-methyl-, methyl ester
1H-Pyrazole-3-carboxylic acid, 1-((cyclohexylimino)phenylmethyl)-5-methyl-, methyl ester
36638-95-6 [RN]
5-25-04-00113 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0699240 [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: 486.0±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.2±3.0 kJ/mol
Flash Point: 247.7±26.5 °C
Index of Refraction: 1.602
Molar Refractivity: 94.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 4.54
ACD/BCF (pH 5.5): 1655.07
ACD/KOC (pH 5.5): 7004.24
ACD/LogD (pH 7.4): 4.54
ACD/BCF (pH 7.4): 1658.59
ACD/KOC (pH 7.4): 7019.14
Polar Surface Area: 56 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 43.6±7.0 dyne/cm
Molar Volume: 275.1±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) =  5.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.05E-008  (Modified Grain method)
    Subcooled liquid VP: 1.74E-006 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):  0.06624
       log Kow used: 5.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0076 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.41E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.557E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.99  (KowWin est)
  Log Kaw used:  -6.655  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9496
   Biowin2 (Non-Linear Model)     :   0.9922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5674  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5436  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2900
   Biowin6 (MITI Non-Linear Model):   0.0893
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3584
 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):  0.000232 Pa (1.74E-006 mm Hg)
  Log Koa (Koawin est  ): 12.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0129 
       Octanol/air (Koa) model:  1.08 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.318 
       Mackay model           :  0.508 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.4362 E-12 cm3/molecule-sec
      Half-Life =     0.302 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.413 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.657E+004
      Log Koc:  4.563 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.915 (BCF = 8219)
       log Kow used: 5.99 (estimated)

 Volatilization from Water:
    Henry LC:  5.41E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.952E+005  hours   (8134 days)
    Half-Life from Model Lake :  2.13E+006  hours   (8.875E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.34  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       0.0263          7.24         1000       
   Water     3.47            900          1000       
   Soil      46.1            1.8e+003     1000       
   Sediment  50.4            8.1e+003     0          
     Persistence Time: 3.12e+003 hr

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