ChemSpider 2D Image | Ethyl 1-hydroxycyclohexanecarboxylate | C9H16O3

Ethyl 1-hydroxycyclohexanecarboxylate

  • Molecular FormulaC9H16O3
  • Average mass172.221 Da
  • Monoisotopic mass172.109940 Da
  • ChemSpider ID192769

More details:

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

1127-01-1 [RN]
1-Hydroxycyclohexanecarboxylate d'éthyle [French] [ACD/IUPAC Name]
879063 [Beilstein]
Cyclohexanecarboxylic acid, 1-hydroxy-, ethyl ester [ACD/Index Name]
Ethyl 1-hydroxycyclohexane-1-carboxylate
Ethyl 1-hydroxycyclohexanecarboxylate [ACD/IUPAC Name]
Ethyl-1-hydroxycyclohexancarboxylat [German] [ACD/IUPAC Name]
L6TJ AVO2 AQ [WLN]
[1127-01-1] [RN]
1-Hydroxy-1-cyclohexanecarboxylic acid ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2PZL293290 [DBID]
NSC7384 [DBID]
UNII:2PZL293290 [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: 227.9±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 54.0±6.0 kJ/mol
    Flash Point: 86.2±12.6 °C
    Index of Refraction: 1.486
    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: 1.17
    ACD/LogD (pH 5.5): 1.58
    ACD/BCF (pH 5.5): 9.39
    ACD/KOC (pH 5.5): 172.95
    ACD/LogD (pH 7.4): 1.58
    ACD/BCF (pH 7.4): 9.39
    ACD/KOC (pH 7.4): 172.95
    Polar Surface Area: 47 Å2
    Polarizability: 17.7±0.5 10-24cm3
    Surface Tension: 43.1±3.0 dyne/cm
    Molar Volume: 156.0±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00299  (Modified Grain method)
    Subcooled liquid VP: 0.00419 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):  7854
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37367 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.60E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.627E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -2.569  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.199
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6558
   Biowin2 (Non-Linear Model)     :   0.9488
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7467  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6748  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7596
   Biowin6 (MITI Non-Linear Model):   0.8840
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0201
 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):  0.559 Pa (0.00419 mm Hg)
  Log Koa (Koawin est  ): 4.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.37E-006 
       Octanol/air (Koa) model:  3.88E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000194 
       Mackay model           :  0.000429 
       Octanol/air (Koa) model:  3.11E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.7719 E-12 cm3/molecule-sec
      Half-Life =     0.724 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.689 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000312 (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 = 0.556 (BCF = 3.599)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  6.6E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      12.98  hours
    Half-Life from Model Lake :      251.7  hours   (10.49 days)

 Removal In Wastewater Treatment:
    Total removal:               5.33  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:                3.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.29            17.4         1000       
   Water     39              900          1000       
   Soil      58.6            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 486 hr

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