ChemSpider 2D Image | Ethyl trans-2-hydroxycyclohexanecarboxylate | C9H16O3

Ethyl trans-2-hydroxycyclohexanecarboxylate

  • Molecular FormulaC9H16O3
  • Average mass172.221 Da
  • Monoisotopic mass172.109940 Da
  • ChemSpider ID1064877

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,2R)-2-Hydroxycyclohexanecarboxylate d'éthyle [French] [ACD/IUPAC Name]
1883-91-6 [RN]
6125-55-9 [RN]
Cyclohexanecarboxylic acid, 2-hydroxy-, ethyl ester, (1R,2R)- [ACD/Index Name]
Ethyl (1R,2R)-2-hydroxycyclohexanecarboxylate [ACD/IUPAC Name]
Ethyl trans-2-hydroxycyclohexanecarboxylate
Ethyl-(1R,2R)-2-hydroxycyclohexancarboxylat [German] [ACD/IUPAC Name]
(1R,?2R)?-2-?hydroxy-Cyclohexanecarboxyli?c aci?d, ethyl ester
(1R,2R)-Ethyl 2-hydroxycyclohexanecarboxylate
[6125-55-9] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC01081419 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 251.4±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 56.8±6.0 kJ/mol
    Flash Point: 100.2±18.2 °C
    Index of Refraction: 1.481
    Molar Refractivity: 44.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.20
    ACD/LogD (pH 5.5): 1.41
    ACD/BCF (pH 5.5): 6.89
    ACD/KOC (pH 5.5): 138.59
    ACD/LogD (pH 7.4): 1.41
    ACD/BCF (pH 7.4): 6.89
    ACD/KOC (pH 7.4): 138.59
    Polar Surface Area: 47 Å2
    Polarizability: 17.8±0.5 10-24cm3
    Surface Tension: 41.3±3.0 dyne/cm
    Molar Volume: 157.6±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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  257.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00174  (Modified Grain method)
    Subcooled liquid VP: 0.00195 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):  8428
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26524 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-008  atm-m3/mole
   Group Method:   3.01E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.679E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -6.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.798
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9985
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1188  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9577  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8583
   Biowin6 (MITI Non-Linear Model):   0.8947
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6860
 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):  0.26 Pa (0.00195 mm Hg)
  Log Koa (Koawin est  ): 7.798
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-005 
       Octanol/air (Koa) model:  1.54E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000417 
       Mackay model           :  0.000922 
       Octanol/air (Koa) model:  0.00123 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.6363 E-12 cm3/molecule-sec
      Half-Life =     0.574 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.887 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000669 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.144E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.919  years  
  Kb Half-Life at pH 7:      19.191  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.529 (BCF = 3.377)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.553E+005  hours   (1.064E+004 days)
    Half-Life from Model Lake : 2.785E+006  hours   (1.16E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.0593          13.8         1000       
   Water     28.2            360          1000       
   Soil      71.7            720          1000       
   Sediment  0.0709          3.24e+003    0          
     Persistence Time: 645 hr

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