ChemSpider 2D Image | 2431 | C11H20O2

2431

  • Molecular FormulaC11H20O2
  • Average mass184.275 Da
  • Monoisotopic mass184.146332 Da
  • ChemSpider ID55387

More details:






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

10094-36-7 [RN]
233-222-3 [EINECS]
2431
3-Cyclohexylpropanoate d'éthyle [French] [ACD/IUPAC Name]
Cyclohexanepropanoic acid, ethyl ester [ACD/Index Name]
Cyclohexanepropanoic acid, ethyl ester (9CI)
Cyclohexanepropionic acid, ethyl ester
Cyclohexanepropionic acid, ethyl ester (8CI)
Ethyl 3-cyclohexylpropanoate [ACD/IUPAC Name]
ethyl 3-cyclohexylpropanoate|ETHYL CYCLOHEXANEPROPIONATE
More...

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

TP836Y7R61 [DBID]
AI3-13192 [DBID]
FEMA No. 2431 [DBID]
NSC 71463 [DBID]
NSC71463 [DBID]
UNII:TP836Y7R61 [DBID]
UNII-TP836Y7R61 [DBID]
W243108_ALDRICH [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 221.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.8±3.0 kJ/mol
Flash Point: 50.0±0.0 °C
Index of Refraction: 1.447
Molar Refractivity: 52.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 702.76
ACD/KOC (pH 5.5): 3796.16
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 702.76
ACD/KOC (pH 7.4): 3796.16
Polar Surface Area: 26 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 32.0±3.0 dyne/cm
Molar Volume: 197.0±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  237.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0519  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  16.03
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94.498 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.46E-004  atm-m3/mole
   Group Method:   2.45E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.851E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -1.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.636
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8340
   Biowin2 (Non-Linear Model)     :   0.9887
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9321  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8108  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7674
   Biowin6 (MITI Non-Linear Model):   0.8821
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4457
 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):  6.61 Pa (0.0496 mm Hg)
  Log Koa (Koawin est  ): 5.636
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.54E-007 
       Octanol/air (Koa) model:  1.06E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.64E-005 
       Mackay model           :  3.63E-005 
       Octanol/air (Koa) model:  8.49E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.1062 E-12 cm3/molecule-sec
      Half-Life =     0.758 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.099 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.63E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  476.5
      Log Koc:  2.678 

 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 = 2.469 (BCF = 294.7)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.000245 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.629  hours
    Half-Life from Model Lake :      164.3  hours   (6.847 days)

 Removal In Wastewater Treatment:
    Total removal:              41.16  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    34.16  percent
    Total to Air:                6.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.02            18.2         1000       
   Water     18              360          1000       
   Soil      77              720          1000       
   Sediment  2.97            3.24e+003    0          
     Persistence Time: 445 hr




                    

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