ChemSpider 2D Image | (2R,5S)-5-Isopropyl-2-methylbicyclo[3.1.0]hex-2-yl acetate | C12H20O2

(2R,5S)-5-Isopropyl-2-methylbicyclo[3.1.0]hex-2-yl acetate

  • Molecular FormulaC12H20O2
  • Average mass196.286 Da
  • Monoisotopic mass196.146332 Da
  • ChemSpider ID4932907

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(2R,5S)-5-Isopropyl-2-methylbicyclo[3.1.0]hex-2-yl acetate [ACD/IUPAC Name]
(2R,5S)-5-Isopropyl-2-methylbicyclo[3.1.0]hex-2-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (2R,5S)-5-isopropyl-2-méthylbicyclo[3.1.0]hex-2-yle [French] [ACD/IUPAC Name]
Bicyclo[3.1.0]hexan-2-ol, 2-methyl-5-(1-methylethyl)-, acetate, (2R,5S)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 212.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.9±3.0 kJ/mol
Flash Point: 83.8±6.0 °C
Index of Refraction: 1.480
Molar Refractivity: 55.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 427.97
ACD/KOC (pH 5.5): 2661.75
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 427.97
ACD/KOC (pH 7.4): 2661.75
Polar Surface Area: 26 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 32.7±5.0 dyne/cm
Molar Volume: 194.7±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.123  (Modified Grain method)
    Subcooled liquid VP: 0.133 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  11.86
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.514 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-004  atm-m3/mole
   Group Method:   6.14E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.679E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -1.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4604
   Biowin2 (Non-Linear Model)     :   0.7015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4814  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4866  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6297
   Biowin6 (MITI Non-Linear Model):   0.6595
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4653
 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):  17.7 Pa (0.133 mm Hg)
  Log Koa (Koawin est  ): 5.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E-007 
       Octanol/air (Koa) model:  2.18E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.11E-006 
       Mackay model           :  1.35E-005 
       Octanol/air (Koa) model:  1.74E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.8134 E-12 cm3/molecule-sec
      Half-Life =     2.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.666 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.82E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  525.8
      Log Koc:  2.721 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.014E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.184  days   
  Kb Half-Life at pH 7:       7.288  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.533 (BCF = 341.4)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      14.79  hours
    Half-Life from Model Lake :      278.8  hours   (11.62 days)

 Removal In Wastewater Treatment:
    Total removal:              41.37  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.12  percent
    Total to Air:                1.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.61            53.3         1000       
   Water     13.7            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  5.15            8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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