ChemSpider 2D Image | Ethyl 3-(4-hydroxycyclohexyl)propanoate | C11H20O3

Ethyl 3-(4-hydroxycyclohexyl)propanoate

  • Molecular FormulaC11H20O3
  • Average mass200.275 Da
  • Monoisotopic mass200.141251 Da
  • ChemSpider ID2054588

More details:

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

3-(4-Hydroxycyclohexyl)propanoate d'éthyle [French] [ACD/IUPAC Name]
3-(4-Hydroxy-cyclohexyl)-propionic acid ethyl ester
Cyclohexanepropanoic acid, 4-hydroxy-, ethyl ester [ACD/Index Name]
Ethyl 3-(4-hydroxycyclohexyl)propanoate [ACD/IUPAC Name]
Ethyl-3-(4-hydroxycyclohexyl)propanoat [German] [ACD/IUPAC Name]
116941-06-1 [RN]
160651-07-0 [RN]
4-(3-Ethoxy-3-oxoprop-1-yl)cyclohexan-1-ol
Cyclohexanepropanoicacid, 4-hydroxy-, ethyl ester, cis-
Ethyl 3-(4-hydroxycyclohex-1-yl)propanoate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 285.5±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 60.9±6.0 kJ/mol
Flash Point: 112.5±12.6 °C
Index of Refraction: 1.471
Molar Refractivity: 54.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 26.62
ACD/KOC (pH 5.5): 364.54
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 26.62
ACD/KOC (pH 7.4): 364.54
Polar Surface Area: 47 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 36.0±3.0 dyne/cm
Molar Volume: 194.0±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000145  (Modified Grain method)
    Subcooled liquid VP: 0.000254 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):  887.6
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2601 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-008  atm-m3/mole
   Group Method:   4.66E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.305E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -5.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9851
   Biowin2 (Non-Linear Model)     :   0.9953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0568  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9172  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8736
   Biowin6 (MITI Non-Linear Model):   0.8993
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7379
 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):  0.0339 Pa (0.000254 mm Hg)
  Log Koa (Koawin est  ): 8.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.86E-005 
       Octanol/air (Koa) model:  8.36E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00319 
       Mackay model           :  0.00704 
       Octanol/air (Koa) model:  0.00664 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.1057 E-12 cm3/molecule-sec
      Half-Life =     0.463 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.555 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00511 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.34
      Log Koc:  1.368 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.021  days   
  Kb Half-Life at pH 7:       3.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.285 (BCF = 19.27)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.778E+005  hours   (7409 days)
    Half-Life from Model Lake :  1.94E+006  hours   (8.083E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       0.0773          11.1         1000       
   Water     18.9            360          1000       
   Soil      80.9            720          1000       
   Sediment  0.15            3.24e+003    0          
     Persistence Time: 721 hr

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