ChemSpider 2D Image | (1R,3S)-1-Isopropyl-4-methylenebicyclo[3.1.0]hex-3-yl acetate | C12H18O2

(1R,3S)-1-Isopropyl-4-methylenebicyclo[3.1.0]hex-3-yl acetate

  • Molecular FormulaC12H18O2
  • Average mass194.270 Da
  • Monoisotopic mass194.130676 Da
  • ChemSpider ID4935655

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(1R,3S)-1-Isopropyl-4-methylenbicyclo[3.1.0]hex-3-yl-acetat [German] [ACD/IUPAC Name]
(1R,3S)-1-Isopropyl-4-methylenebicyclo[3.1.0]hex-3-yl acetate [ACD/IUPAC Name]
Acétate de (1R,3S)-1-isopropyl-4-méthylènebicyclo[3.1.0]hex-3-yle [French] [ACD/IUPAC Name]
Bicyclo[3.1.0]hexan-3-ol, 4-methylene-1-(1-methylethyl)-, acetate, (1R,3S)- [ACD/Index Name]
trans-Sabinyl 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: 230.4±19.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.7±3.0 kJ/mol
Flash Point: 84.2±9.0 °C
Index of Refraction: 1.489
Molar Refractivity: 54.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 209.73
ACD/KOC (pH 5.5): 1597.54
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 209.73
ACD/KOC (pH 7.4): 1597.54
Polar Surface Area: 26 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 32.2±5.0 dyne/cm
Molar Volume: 190.1±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0874  (Modified Grain method)
    Subcooled liquid VP: 0.102 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):  13.2
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.304 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.693E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -1.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6453
   Biowin2 (Non-Linear Model)     :   0.9313
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6979  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6430  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5728
   Biowin6 (MITI Non-Linear Model):   0.4980
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0390
 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):  13.6 Pa (0.102 mm Hg)
  Log Koa (Koawin est  ): 5.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-007 
       Octanol/air (Koa) model:  2.26E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.97E-006 
       Mackay model           :  1.76E-005 
       Octanol/air (Koa) model:  1.81E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.5766 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.229 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): 1.28E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  569.2
      Log Koc:  2.755 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.805E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.829  years  
  Kb Half-Life at pH 7:      78.287  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.500 (BCF = 316.5)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  0.000384 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.548  hours
    Half-Life from Model Lake :      155.6  hours   (6.482 days)

 Removal In Wastewater Treatment:
    Total removal:              45.15  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    35.56  percent
    Total to Air:                9.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.259           3.73         1000       
   Water     10.4            900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  3.55            8.1e+003     0          
     Persistence Time: 975 hr

Click to predict properties on the Chemicalize site


Advertisement