ChemSpider 2D Image | Methyl 3-cyclohexylpropanoate | C10H18O2

Methyl 3-cyclohexylpropanoate

  • Molecular FormulaC10H18O2
  • Average mass170.249 Da
  • Monoisotopic mass170.130676 Da
  • ChemSpider ID79989

More details:

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

20681-51-0 [RN]
243-966-0 [EINECS]
3-Cyclohexylpropanoate de méthyle [French] [ACD/IUPAC Name]
Cyclohexanepropanoic acid, methyl ester [ACD/Index Name]
Cyclohexanepropionic acid methyl ester
Methyl 3-cyclohexylpropanoate [ACD/IUPAC Name]
Methyl-3-cyclohexylpropanoat [German] [ACD/IUPAC Name]
[20681-51-0] [RN]
145208-54-4 [RN]
Cyclohexanepropanoic acid methyl ester
More...

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

AI3-14189 [DBID]
NSC71455 [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: 214.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.1±3.0 kJ/mol
Flash Point: 88.9±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): 3.64
ACD/BCF (pH 5.5): 343.25
ACD/KOC (pH 5.5): 2272.98
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 343.25
ACD/KOC (pH 7.4): 2272.98
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):  0.136  (Mean VP of Antoine & Grain methods)

 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:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.62E-004  atm-m3/mole
   Group Method:   1.81E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.192E-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):  16.9 Pa (0.127 mm Hg)
  Log Koa (Koawin est  ): 5.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E-007 
       Octanol/air (Koa) model:  4.46E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.4E-006 
       Mackay model           :  1.42E-005 
       Octanol/air (Koa) model:  3.57E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.6621 E-12 cm3/molecule-sec
      Half-Life =     0.845 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.137 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.03E-005 (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 :  6.634E-002  L/mol-sec
  Kb Half-Life at pH 8:     120.916  days   
  Kb Half-Life at pH 7:       3.310  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:  0.000181 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      5.552  hours
    Half-Life from Model Lake :        170  hours   (7.082 days)

 Removal In Wastewater Treatment:
    Total removal:              22.36  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.28  percent
    Total to Air:                6.88  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.21            20.3         1000       
   Water     19.4            360          1000       
   Soil      77.3            720          1000       
   Sediment  1.1             3.24e+003    0          
     Persistence Time: 437 hr

Click to predict properties on the Chemicalize site


Advertisement