ChemSpider 2D Image | MFCD00046351 | C11H20O2

MFCD00046351

  • Molecular FormulaC11H20O2
  • Average mass184.275 Da
  • Monoisotopic mass184.146332 Da
  • ChemSpider ID253449

More details:

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

231-874-3 [EINECS]
3-Méthylbutanoate de cyclohexyle [French] [ACD/IUPAC Name]
7774-44-9 [RN]
Butanoic acid, 3-methyl-, cyclohexyl ester [ACD/Index Name]
Cyclohexyl 3-methylbutanoate [ACD/IUPAC Name]
Cyclohexyl isopentanoate
Cyclohexyl Isovalerate
Cyclohexyl-3-methylbutanoat [German] [ACD/IUPAC Name]
Isovaleric Acid Cyclohexyl Ester
Isovaleric acid, cyclohexyl ester
More...

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

2355 [DBID]
6SQ3O6ST39 [DBID]
AI3-38989 [DBID]
FEMA No. 2355 [DBID]
NSC 147480 [DBID]
NSC147480 [DBID]
UNII:6SQ3O6ST39 [DBID]
UNII-6SQ3O6ST39 [DBID]
W235504_ALDRICH [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: 220.6±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.7±3.0 kJ/mol
Flash Point: 88.9±0.0 °C
Index of Refraction: 1.450
Molar Refractivity: 52.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 306.83
ACD/KOC (pH 5.5): 2097.63
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 306.83
ACD/KOC (pH 7.4): 2097.63
Polar Surface Area: 26 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 30.8±5.0 dyne/cm
Molar Volume: 196.3±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  226.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -3.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0926  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  18.52
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  158.37 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:   4.06E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.212E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -1.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.556
      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)    :   0.6183
   Biowin6 (MITI Non-Linear Model):   0.7453
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1483
 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):  11.6 Pa (0.0869 mm Hg)
  Log Koa (Koawin est  ): 5.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.59E-007 
       Octanol/air (Koa) model:  8.83E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.35E-006 
       Mackay model           :  2.07E-005 
       Octanol/air (Koa) model:  7.06E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.8382 E-12 cm3/molecule-sec
      Half-Life =     0.721 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.650 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.5E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  399.4
      Log Koc:  2.601 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.202E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.226  years  
  Kb Half-Life at pH 7:      52.263  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.413 (BCF = 258.7)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  0.000406 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.343  hours
    Half-Life from Model Lake :      150.3  hours   (6.262 days)

 Removal In Wastewater Treatment:
    Total removal:              40.70  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    29.79  percent
    Total to Air:               10.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.08            17.3         1000       
   Water     17.2            360          1000       
   Soil      78.4            720          1000       
   Sediment  2.39            3.24e+003    0          
     Persistence Time: 434 hr

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