ChemSpider 2D Image | GU6555000 | C10H18O2


  • Molecular FormulaC10H18O2
  • Average mass170.249 Da
  • Monoisotopic mass170.130676 Da
  • ChemSpider ID20297

More details:

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

226-695-2 [EINECS]
5452-75-5 [RN]
Cyclohexaneacetic acid, ethyl ester [ACD/Index Name]
Cyclohexylacétate d'éthyle [French] [ACD/IUPAC Name]
Ethyl cyclohexaneacetate
Ethyl cyclohexylacetate [ACD/IUPAC Name]
Ethyl-cyclohexylacetat [German] [ACD/IUPAC Name]
(R)-Methyl 2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetate
[5452-75-5] [RN]

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

2043392 [DBID]
MFCD00001517 [DBID]
V36O028G9R [DBID]
AI3-14042 [DBID]
BRN 2043392 [DBID]
NSC 18985 [DBID]
NSC18985 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 211.0±0.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 44.7±3.0 kJ/mol
    Flash Point: 80.0±0.0 °C
    Index of Refraction: 1.445
    Molar Refractivity: 48.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.30
    ACD/LogD (pH 5.5): 3.57
    ACD/BCF (pH 5.5): 306.52
    ACD/KOC (pH 5.5): 2096.08
    ACD/LogD (pH 7.4): 3.57
    ACD/BCF (pH 7.4): 306.52
    ACD/KOC (pH 7.4): 2096.08
    Polar Surface Area: 26 Å2
    Polarizability: 19.0±0.5 10-24cm3
    Surface Tension: 31.8±3.0 dyne/cm
    Molar Volume: 180.5±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) =  3.62
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  219.25  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -3.31  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.207  (Mean VP of Antoine & Grain methods)
        BP  (exp database):  211 deg C
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  49.2
           log Kow used: 3.62 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  300.65 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.62E-004  atm-m3/mole
       Group Method:   1.73E-004  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  9.425E-004 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.62  (KowWin est)
      Log Kaw used:  -1.639  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  5.259
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8407
       Biowin2 (Non-Linear Model)     :   0.9907
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9631  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8311  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7597
       Biowin6 (MITI Non-Linear Model):   0.8796
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4197
     Ready Biodegradability Prediction:   YES
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  25.5 Pa (0.191 mm Hg)
      Log Koa (Koawin est  ): 5.259
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.18E-007 
           Octanol/air (Koa) model:  4.46E-008 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  4.25E-006 
           Mackay model           :  9.42E-006 
           Octanol/air (Koa) model:  3.57E-006 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  12.6931 E-12 cm3/molecule-sec
          Half-Life =     0.843 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    10.112 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 6.84E-006 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  258.4
          Log Koc:  2.412 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.834E-002  L/mol-sec
      Kb Half-Life at pH 8:       1.198  years  
      Kb Half-Life at pH 7:      11.975  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.091 (BCF = 123.4)
           log Kow used: 3.62 (estimated)
     Volatilization from Water:
        Henry LC:  0.000173 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:      5.747  hours
        Half-Life from Model Lake :      172.1  hours   (7.171 days)
     Removal In Wastewater Treatment:
        Total removal:              22.12  percent
        Total biodegradation:        0.20  percent
        Total sludge adsorption:    15.30  percent
        Total to Air:                6.63  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       2.19            20.2         1000       
       Water     19.5            360          1000       
       Soil      77.2            720          1000       
       Sediment  1.11            3.24e+003    0          
         Persistence Time: 438 hr

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