ChemSpider 2D Image | 2,3-Dimethylphenyl cyclohexanecarboxylate | C15H20O2

2,3-Dimethylphenyl cyclohexanecarboxylate

  • Molecular FormulaC15H20O2
  • Average mass232.318 Da
  • Monoisotopic mass232.146332 Da
  • ChemSpider ID731147

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

2,3-Dimethylphenyl cyclohexanecarboxylate [ACD/IUPAC Name]
2,3-Dimethylphenyl-cyclohexancarboxylat [German] [ACD/IUPAC Name]
Cyclohexanecarboxylate de 2,3-diméthylphényle [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 2,3-dimethylphenyl ester [ACD/Index Name]
(2,3-dimethylphenyl) cyclohexanecarboxylate
723759-69-1 [RN]
AC1LHF3K
AGN-PC-0JWSPO
AKOS000499538
ARONIS009774
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-652/42191205 [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: 332.1±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.5±3.0 kJ/mol
    Flash Point: 115.8±8.2 °C
    Index of Refraction: 1.526
    Molar Refractivity: 68.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.53
    ACD/LogD (pH 5.5): 4.53
    ACD/BCF (pH 5.5): 1632.91
    ACD/KOC (pH 5.5): 6941.22
    ACD/LogD (pH 7.4): 4.53
    ACD/BCF (pH 7.4): 1632.91
    ACD/KOC (pH 7.4): 6941.22
    Polar Surface Area: 26 Å2
    Polarizability: 27.0±0.5 10-24cm3
    Surface Tension: 38.9±3.0 dyne/cm
    Molar Volume: 222.1±3.0 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) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000195  (Modified Grain method)
    Subcooled liquid VP: 0.000654 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):  1.738
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4748 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.430E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -2.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.180
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9205
   Biowin2 (Non-Linear Model)     :   0.9929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6763  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6044  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5834
   Biowin6 (MITI Non-Linear Model):   0.5727
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5825
 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):  0.0872 Pa (0.000654 mm Hg)
  Log Koa (Koawin est  ): 7.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.44E-005 
       Octanol/air (Koa) model:  3.72E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00124 
       Mackay model           :  0.00274 
       Octanol/air (Koa) model:  0.000297 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.6826 E-12 cm3/molecule-sec
      Half-Life =     0.728 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.742 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00199 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4622
      Log Koc:  3.665 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.041E-001  L/mol-sec
  Kb Half-Life at pH 8:      77.087  days   
  Kb Half-Life at pH 7:       2.111  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.115 (BCF = 1302)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  0.000144 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.753  hours
    Half-Life from Model Lake :      212.4  hours   (8.849 days)

 Removal In Wastewater Treatment:
    Total removal:              76.64  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    74.64  percent
    Total to Air:                1.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.709           17.5         1000       
   Water     9.54            900          1000       
   Soil      70.2            1.8e+003     1000       
   Sediment  19.6            8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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