ChemSpider 2D Image | cyclohexyl propanoate | C9H16O2

cyclohexyl propanoate

  • Molecular FormulaC9H16O2
  • Average mass156.222 Da
  • Monoisotopic mass156.115036 Da
  • ChemSpider ID55305

More details:






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

228-303-5 [EINECS]
cyclohexyl propanoate
Cyclohexyl propionate [ACD/IUPAC Name]
Cyclohexylpropionat [German] [ACD/IUPAC Name]
Propanoic acid, cyclohexyl ester [ACD/Index Name]
Propionate de cyclohexyle [French] [ACD/IUPAC Name]
Propionic acid, cyclohexyl ester
2-Methyl cyclo hexyl acetate
5726-19-2 [RN]
6222-35-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-17708 [DBID]
FEMA No. 2354 [DBID]
NSC11770 [DBID]
W235407_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1147 (estimated with error: 47) NIST Spectra mainlib_229495, replib_132257, replib_285141
    • Retention Index (Normal Alkane):

      1120 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 6222351; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1111 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 6222351; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      1408 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 6222351; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 197.1±8.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.3±3.0 kJ/mol
Flash Point: 67.8±0.0 °C
Index of Refraction: 1.447
Molar Refractivity: 43.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 113.88
ACD/KOC (pH 5.5): 1031.84
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 113.88
ACD/KOC (pH 7.4): 1031.84
Polar Surface Area: 26 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 31.1±5.0 dyne/cm
Molar Volume: 162.8±5.0 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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  199.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -14.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.511  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  193 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  150
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  950.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-004  atm-m3/mole
   Group Method:   1.69E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.003E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -1.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8474
   Biowin2 (Non-Linear Model)     :   0.9924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9941  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8513  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7520
   Biowin6 (MITI Non-Linear Model):   0.8769
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3937
 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):  62.1 Pa (0.466 mm Hg)
  Log Koa (Koawin est  ): 4.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.83E-008 
       Octanol/air (Koa) model:  1.91E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.74E-006 
       Mackay model           :  3.86E-006 
       Octanol/air (Koa) model:  1.53E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.2181 E-12 cm3/molecule-sec
      Half-Life =     0.875 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.505 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.8E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  140.1
      Log Koc:  2.146 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.544E-002  L/mol-sec
  Kb Half-Life at pH 8:     315.342  days   
  Kb Half-Life at pH 7:       8.634  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.713 (BCF = 51.64)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  0.000169 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      5.606  hours
    Half-Life from Model Lake :        166  hours   (6.915 days)

 Removal In Wastewater Treatment:
    Total removal:              13.91  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.55  percent
    Total to Air:                7.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.41            21           1000       
   Water     20.6            360          1000       
   Soil      76.6            720          1000       
   Sediment  0.44            3.24e+003    0          
     Persistence Time: 421 hr




                    

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