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ChemSpider 2D Image | 1-(3,3-Dimethylcyclohexyl)ethyl acetate | C12H22O2

1-(3,3-Dimethylcyclohexyl)ethyl acetate

  • Molecular FormulaC12H22O2
  • Average mass198.302 Da
  • Monoisotopic mass198.161987 Da
  • ChemSpider ID82476

More details:

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

1-(3,3-Dimethylcyclohexyl)ethyl acetate [ACD/IUPAC Name]
1-(3,3-Dimethylcyclohexyl)ethyl-acetat [German] [ACD/IUPAC Name]
246-737-3 [EINECS]
25225-10-9 [RN]
Acétate de 1-(3,3-diméthylcyclohexyl)éthyle [French] [ACD/IUPAC Name]
Cyclohexane-1-methanol, α,3,3-trimethyl-, acetate
Cyclohexanemethanol, α,3,3-trimethyl-, acetate [ACD/Index Name]
a,3,3 - trimethylcyclohexylmethyl acetate
CYCLOHEXANE-1-METHANOL, ??, 3,3-TRIMETHYL:ACETATE
CYCLOHEXANE-1-METHANOL, α, 3,3-TRIMETHYL:ACETATE
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 221.5±8.0 °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: 86.6±9.7 °C
Index of Refraction: 1.441
Molar Refractivity: 57.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 4.44
ACD/BCF (pH 5.5): 1397.85
ACD/KOC (pH 5.5): 6210.41
ACD/LogD (pH 7.4): 4.44
ACD/BCF (pH 7.4): 1397.85
ACD/KOC (pH 7.4): 6210.41
Polar Surface Area: 26 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 27.9±3.0 dyne/cm
Molar Volume: 217.0±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0777  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.462
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.768 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.90E-004  atm-m3/mole
   Group Method:   6.89E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.717E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -1.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.813
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6434
   Biowin2 (Non-Linear Model)     :   0.9275
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6890  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6371  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5759
   Biowin6 (MITI Non-Linear Model):   0.6084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2510
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.77 Pa (0.0733 mm Hg)
  Log Koa (Koawin est  ): 5.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.07E-007 
       Octanol/air (Koa) model:  1.6E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.11E-005 
       Mackay model           :  2.46E-005 
       Octanol/air (Koa) model:  1.28E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.6242 E-12 cm3/molecule-sec
      Half-Life =     0.785 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.421 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.78E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  525.4
      Log Koc:  2.720 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.082E-002  L/mol-sec
  Kb Half-Life at pH 8:      88.325  days   
  Kb Half-Life at pH 7:       2.418  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.705 (BCF = 507.4)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  0.000689 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.634  hours
    Half-Life from Model Lake :      146.8  hours   (6.117 days)

 Removal In Wastewater Treatment:
    Total removal:              59.46  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    47.86  percent
    Total to Air:               11.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.09            18.8         1000       
   Water     9.19            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  5.74            8.1e+003     0          
     Persistence Time: 1e+003 hr

Click to predict properties on the Chemicalize site


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