ChemSpider 2D Image | (1R,4aR,6aR,6bS,7aR,8aR)-7a-Methyl-2-oxo-4a,6a,6b,7,7a,8-hexahydro-4H-spiro[cyclopropa[4,5]pentaleno[1,6a-c]pyran-1,2'-oxirane]-5-carboxylic acid | C15H16O5

(1R,4aR,6aR,6bS,7aR,8aR)-7a-Methyl-2-oxo-4a,6a,6b,7,7a,8-hexahydro-4H-spiro[cyclopropa[4,5]pentaleno[1,6a-c]pyran-1,2'-oxirane]-5-carboxylic acid

  • Molecular FormulaC15H16O5
  • Average mass276.284 Da
  • Monoisotopic mass276.099762 Da
  • ChemSpider ID2343007
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(1R,4aR,6aR,6bS,7aR,8aR)-7a-Methyl-2-oxo-4a,6a,6b,7,7a,8-hexahydro-4H-spiro[cyclopropa[4,5]pentaleno[1,6a-c]pyran-1,2'-oxirane]-5-carboxylic acid [ACD/IUPAC Name]
Spiro[4H-cyclopropa[4,5]pentaleno[1,6a-c]pyran-1(2H),2'-oxirane]-5-carboxylic acid, 4a,6a,6b,7,7a,8-hexahydro-7a-methyl-2-oxo-, (1R,4aR,6aR,6bS,7aR,8aR)- [ACD/Index Name]
93361-68-3 [RN]
Pentalenolactone P
Spiro(4H-cyclopropa(4,5)pentaleno(1,6a-c)pyran-1(2H),2'-oxirane)-5-carboxylic acid, 4a,6a,6b,7,7a,8-hexahydro-7a-methyl-2-oxo-, (1R-(1α,4aα,6aβ,6bβ,7aβ,8aR*))-
SPIRO[4H-CYCLOPROPA[4,5]PENTALENO[1,6A-C]PYRAN- 1(2H),2'-OXIRANE]-5-CARBOXYLIC ACID4A,6A,6B,7,7A,8-HEXAHYDRO-7A-METHYL- 2-OXO-,(1R,4AR,6AR,6BS,7AR,8AR)-

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

Density: 1.5±0.1 g/cm3
Boiling Point: 514.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 86.0±6.0 kJ/mol
Flash Point: 200.3±23.6 °C
Index of Refraction: 1.647
Molar Refractivity: 66.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.91
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.71
ACD/LogD (pH 7.4): -1.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 65.4±5.0 dyne/cm
Molar Volume: 182.2±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.71E-008  (Modified Grain method)
    Subcooled liquid VP: 2.77E-006 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):  674.3
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  206.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.36E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.157E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -9.659  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.759
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0363
   Biowin2 (Non-Linear Model)     :   0.0082
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4484  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5936  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7422
   Biowin6 (MITI Non-Linear Model):   0.4565
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5800
 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):  0.000369 Pa (2.77E-006 mm Hg)
  Log Koa (Koawin est  ): 11.759
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00812 
       Octanol/air (Koa) model:  0.141 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.227 
       Mackay model           :  0.394 
       Octanol/air (Koa) model:  0.919 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.3986 E-12 cm3/molecule-sec
      Half-Life =     0.286 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.432 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): 0.31 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.97
      Log Koc:  1.322 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  5.36E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.816E+008  hours   (7.565E+006 days)
    Half-Life from Model Lake : 1.981E+009  hours   (8.253E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       6.87e-005       2.41         1000       
   Water     21.3            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  0.093           8.1e+003     0          
     Persistence Time: 1.47e+003 hr




                    

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