ChemSpider 2D Image | (1S,2R,3R)-3-Isopropenyl-1,2-dimethylcyclopentyl acetate | C12H20O2

(1S,2R,3R)-3-Isopropenyl-1,2-dimethylcyclopentyl acetate

  • Molecular FormulaC12H20O2
  • Average mass196.286 Da
  • Monoisotopic mass196.146332 Da
  • ChemSpider ID2343031
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(1S,2R,3R)-3-Isopropenyl-1,2-dimethylcyclopentyl acetate [ACD/IUPAC Name]
(1S,2R,3R)-3-Isopropenyl-1,2-dimethylcyclopentyl-acetat [German] [ACD/IUPAC Name]
Acétate de (1S,2R,3R)-3-isopropényl-1,2-diméthylcyclopentyle [French] [ACD/IUPAC Name]
Cyclopentanol, 1,2-dimethyl-3-(1-methylethenyl)-, acetate, (1S,2R,3R)- [ACD/Index Name]
1,2-Dimethyl-3-(1-methylethenyl)cyclopentyl acetate
94346-09-5 [RN]
CYCLOPENTANOL 1 2-DIMETHYL-3-(1-METHYLETHENYL)- 1-ACETATE
Cyclopentanol, 1,2-dimethyl-3-(1-methylethenyl)-, acetate [ACD/Index Name]
Plinyl acetate

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

Density: 0.9±0.1 g/cm3
Boiling Point: 229.2±29.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.6±3.0 kJ/mol
Flash Point: 83.5±11.8 °C
Index of Refraction: 1.459
Molar Refractivity: 56.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 660.78
ACD/KOC (pH 5.5): 3632.46
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 660.78
ACD/KOC (pH 7.4): 3632.46
Polar Surface Area: 26 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 29.2±5.0 dyne/cm
Molar Volume: 208.3±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  227.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0877  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.945
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.344 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]:  2.532E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -1.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.788
      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)    :   0.6179
   Biowin6 (MITI Non-Linear Model):   0.5132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0472
 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):  11 Pa (0.0825 mm Hg)
  Log Koa (Koawin est  ): 5.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.73E-007 
       Octanol/air (Koa) model:  1.51E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.85E-006 
       Mackay model           :  2.18E-005 
       Octanol/air (Koa) model:  1.21E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.4783 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.233 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1.58E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  500.4
      Log Koc:  2.699 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.548E-002  L/mol-sec
  Kb Half-Life at pH 8:      84.020  days   
  Kb Half-Life at pH 7:       2.300  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.644 (BCF = 440.1)
       log Kow used: 4.34 (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:              57.95  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    43.04  percent
    Total to Air:               14.53  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.275           3.74         1000       
   Water     9.24            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  4.81            8.1e+003     0          
     Persistence Time: 966 hr




                    

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