ChemSpider 2D Image | 2-(3,5-Dimethyl-1H-pyrazol-1-yl)cyclohexyl 3-phenylpropanoate | C20H26N2O2

2-(3,5-Dimethyl-1H-pyrazol-1-yl)cyclohexyl 3-phenylpropanoate

  • Molecular FormulaC20H26N2O2
  • Average mass326.433 Da
  • Monoisotopic mass326.199432 Da
  • ChemSpider ID3618726

More details:

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

2-(3,5-Dimethyl-1H-pyrazol-1-yl)cyclohexyl 3-phenylpropanoate [ACD/IUPAC Name]
2-(3,5-Dimethyl-1H-pyrazol-1-yl)cyclohexyl-3-phenylpropanoat [German] [ACD/IUPAC Name]
3-Phénylpropanoate de 2-(3,5-diméthyl-1H-pyrazol-1-yl)cyclohexyle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 2-(3,5-dimethyl-1H-pyrazol-1-yl)cyclohexyl ester [ACD/Index Name]
[2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] 3-phenylpropanoate
3-Phenyl-propionic acid 2-(3,5-dimethyl-pyrazol-1-yl)-cyclohexyl ester
958955-61-8 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 462.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.3±3.0 kJ/mol
    Flash Point: 233.4±28.7 °C
    Index of Refraction: 1.584
    Molar Refractivity: 96.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.55
    ACD/LogD (pH 5.5): 4.55
    ACD/BCF (pH 5.5): 1656.57
    ACD/KOC (pH 5.5): 6841.42
    ACD/LogD (pH 7.4): 4.59
    ACD/BCF (pH 7.4): 1805.44
    ACD/KOC (pH 7.4): 7456.20
    Polar Surface Area: 44 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 41.2±7.0 dyne/cm
    Molar Volume: 286.5±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) =  5.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.03E-008  (Modified Grain method)
    Subcooled liquid VP: 2.36E-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):  0.1318
       log Kow used: 5.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45683 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.943E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.64  (KowWin est)
  Log Kaw used:  -5.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.380
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0584
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4154  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4050  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3145
   Biowin6 (MITI Non-Linear Model):   0.1067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5870
 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):  0.000315 Pa (2.36E-006 mm Hg)
  Log Koa (Koawin est  ): 11.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00953 
       Octanol/air (Koa) model:  0.0589 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.256 
       Mackay model           :  0.433 
       Octanol/air (Koa) model:  0.825 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.0602 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.597 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.344 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.419E+004
      Log Koc:  4.534 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.006E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.095  years  
  Kb Half-Life at pH 7:      10.949  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.640 (BCF = 4363)
       log Kow used: 5.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.377E+004  hours   (990.6 days)
    Half-Life from Model Lake : 2.595E+005  hours   (1.081E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              89.81  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.05  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       0.0247          1.19         1000       
   Water     6.04            900          1000       
   Soil      44              1.8e+003     1000       
   Sediment  50              8.1e+003     0          
     Persistence Time: 2.11e+003 hr

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