ChemSpider 2D Image | Isopropyl 1-cyclohexen-1-ylacetate | C11H18O2

Isopropyl 1-cyclohexen-1-ylacetate

  • Molecular FormulaC11H18O2
  • Average mass182.259 Da
  • Monoisotopic mass182.130676 Da
  • ChemSpider ID152962

More details:






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

1-Cyclohexén-1-ylacétate d'isopropyle [French] [ACD/IUPAC Name]
1-Cyclohexene-1-acetic acid, 1-methylethyl ester [ACD/Index Name]
1-Methylethyl 1-cyclohexene-1-acetate
300-684-3 [EINECS]
93952-58-0 [RN]
Isopropyl 1-cyclohexen-1-ylacetate [ACD/IUPAC Name]
Isopropyl 2-(cyclohex-1-en-1-yl)acetate [ACD/IUPAC Name]
Isopropyl-1-cyclohexen-1-ylacetat [German] [ACD/IUPAC Name]
L6UTJ A1VOY1&1 [WLN]
Isopropyl 1-cyclohexene-1-acetate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 239.6±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.7±3.0 kJ/mol
Flash Point: 92.8±19.9 °C
Index of Refraction: 1.466
Molar Refractivity: 52.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 334.40
ACD/KOC (pH 5.5): 2230.85
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 334.40
ACD/KOC (pH 7.4): 2230.85
Polar Surface Area: 26 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 31.9±3.0 dyne/cm
Molar Volume: 188.7±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  232.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0671  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  22.41
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  211.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.74E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.181E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -1.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8350
   Biowin2 (Non-Linear Model)     :   0.9890
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9366  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8137  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5983
   Biowin6 (MITI Non-Linear Model):   0.7414
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1554
 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):  8.47 Pa (0.0635 mm Hg)
  Log Koa (Koawin est  ): 5.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.54E-007 
       Octanol/air (Koa) model:  7.08E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.28E-005 
       Mackay model           :  2.83E-005 
       Octanol/air (Koa) model:  5.66E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.7518 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.340 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.06E-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 :  1.478E-001  L/mol-sec
  Kb Half-Life at pH 8:      54.260  days   
  Kb Half-Life at pH 7:       1.486  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.347 (BCF = 222.4)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  0.000774 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.399  hours
    Half-Life from Model Lake :      139.4  hours   (5.807 days)

 Removal In Wastewater Treatment:
    Total removal:              43.71  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    25.32  percent
    Total to Air:               18.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0857          0.516        1000       
   Water     16.8            360          1000       
   Soil      81.1            720          1000       
   Sediment  1.96            3.24e+003    0          
     Persistence Time: 410 hr




                    

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