ChemSpider 2D Image | [(1aS,2S,3R,6R,7aR)-3-Acetoxy-6-hydroxy-2,4,6-trimethyl-7-oxo-1,1a,2,3,6,7-hexahydrospiro[cyclopropa[c]indene-5,1'-cyclopropan]-2-yl]methyl acetate | C20H26O6

[(1aS,2S,3R,6R,7aR)-3-Acetoxy-6-hydroxy-2,4,6-trimethyl-7-oxo-1,1a,2,3,6,7-hexahydrospiro[cyclopropa[c]indene-5,1'-cyclopropan]-2-yl]methyl acetate

  • Molecular FormulaC20H26O6
  • Average mass362.417 Da
  • Monoisotopic mass362.172943 Da
  • ChemSpider ID8817759

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

[(1aS,2S,3R,6R,7aR)-3-Acetoxy-6-hydroxy-2,4,6-trimethyl-7-oxo-1,1a,2,3,6,7-hexahydrospiro[cyclopropa[c]indene-5,1'-cyclopropan]-2-yl]methyl acetate [ACD/IUPAC Name]
Spiro[cyclopropane-1,5'-[5H]cycloprop[c]inden]-7'(6'H)-one, 3'-(acetyloxy)-2'-[(acetyloxy)methyl]-1',1'a,2',3'-tetrahydro-6'-hydroxy-2',4',6'-trimethyl-, (1a'S,2'S,3'R,6'R,7a'R)- [ACD/Index Name]
[(2S,3R,6R,7aR)-3-acetoxy-6-hydroxy-2,4,6-trimethyl-7-oxo-spiro[1a,3-dihydro-1H-cyclopropa[i]indene-5,1'-cyclopropane]-2-yl]methyl acetate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 484.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 86.4±6.0 kJ/mol
Flash Point: 167.5±22.2 °C
Index of Refraction: 1.569
Molar Refractivity: 91.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 24.19
ACD/KOC (pH 5.5): 340.44
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 24.19
ACD/KOC (pH 7.4): 340.43
Polar Surface Area: 90 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 51.9±5.0 dyne/cm
Molar Volume: 278.6±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-009  (Modified Grain method)
    Subcooled liquid VP: 7.56E-008 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):  31.32
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.341 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.07E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.263E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -8.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1945
   Biowin2 (Non-Linear Model)     :   0.2101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8077  (months      )
   Biowin4 (Primary Survey Model) :   3.1468  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8451
   Biowin6 (MITI Non-Linear Model):   0.5895
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2020
 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):  1.01E-005 Pa (7.56E-008 mm Hg)
  Log Koa (Koawin est  ): 11.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.298 
       Octanol/air (Koa) model:  0.118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.915 
       Mackay model           :  0.96 
       Octanol/air (Koa) model:  0.904 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.6322 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.110 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.08
      Log Koc:  1.592 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.277E-002  L/mol-sec
  Kb Half-Life at pH 8:     187.551  days   
  Kb Half-Life at pH 7:       5.135  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.762 (BCF = 57.85)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  8.07E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.381E+007  hours   (5.755E+005 days)
    Half-Life from Model Lake : 1.507E+008  hours   (6.278E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00504         1.39         1000       
   Water     10.6            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.43            1.3e+004     0          
     Persistence Time: 2.52e+003 hr

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