ChemSpider 2D Image | 1-Isopropyl-4-methyl-2-cyclohexen-1-yl acetate | C12H20O2

1-Isopropyl-4-methyl-2-cyclohexen-1-yl acetate

  • Molecular FormulaC12H20O2
  • Average mass196.286 Da
  • Monoisotopic mass196.146332 Da
  • ChemSpider ID6380

More details:






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

1-Isopropyl-4-methyl-2-cyclohexen-1-yl acetate [ACD/IUPAC Name]
1-Isopropyl-4-methyl-2-cyclohexen-1-yl-acetat [German] [ACD/IUPAC Name]
2-Cyclohexen-1-ol, 4-methyl-1-(1-methylethyl)-, acetate [ACD/Index Name]
Acétate de 1-isopropyl-4-méthyl-2-cyclohexén-1-yle [French] [ACD/IUPAC Name]
(1)-α,α,4-Trimethylcyclohex-3-ene-1-methyl acetate
104806-93-1 [RN]
10581-37-0 [RN]
1-ISOPROPYL-4-METHYLCYCLOHEX-2-EN-1-YL ACETATE
21090-64-2 [RN]
234-183-5 [EINECS]
More...

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

AI3-00522 [DBID]
BRN 3198769 [DBID]
FEMA No. 3047 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 232.9±29.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.0±3.0 kJ/mol
Flash Point: 85.8±11.8 °C
Index of Refraction: 1.467
Molar Refractivity: 57.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 738.28
ACD/KOC (pH 5.5): 3932.56
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 738.28
ACD/KOC (pH 7.4): 3932.56
Polar Surface Area: 26 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 30.8±5.0 dyne/cm
Molar Volume: 206.5±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  232.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0685  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  11.66
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.197 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.71E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.517E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -1.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6443
   Biowin2 (Non-Linear Model)     :   0.9294
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6935  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6401  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5548
   Biowin6 (MITI Non-Linear Model):   0.5207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1581
 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):  8.64 Pa (0.0648 mm Hg)
  Log Koa (Koawin est  ): 5.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.47E-007 
       Octanol/air (Koa) model:  1.12E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.25E-005 
       Mackay model           :  2.78E-005 
       Octanol/air (Koa) model:  8.93E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.5425 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.989 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 2.02E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  562.2
      Log Koc:  2.750 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.710E-003  L/mol-sec
  Kb Half-Life at pH 8:       8.104  years  
  Kb Half-Life at pH 7:      81.039  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.540 (BCF = 346.6)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  0.000871 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.371  hours
    Half-Life from Model Lake :      143.3  hours   (5.973 days)

 Removal In Wastewater Treatment:
    Total removal:              53.19  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    36.42  percent
    Total to Air:               16.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.262           3.41         1000       
   Water     9.51            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  3.66            8.1e+003     0          
     Persistence Time: 941 hr




                    

Click to predict properties on the Chemicalize site






Advertisement