ChemSpider 2D Image | (1aS,3S,3aS,3bR,4R,6aS,7S,7aR)-4,7-Dihydroxy-3a,5,5-trimethylhexahydro-3aH-spiro[cyclopenta[4,5]pentaleno[1,6a-b]oxirene-3,2'-oxiran]-2(1aH)-one | C15H20O5

(1aS,3S,3aS,3bR,4R,6aS,7S,7aR)-4,7-Dihydroxy-3a,5,5-trimethylhexahydro-3aH-spiro[cyclopenta[4,5]pentaleno[1,6a-b]oxirene-3,2'-oxiran]-2(1aH)-one

  • Molecular FormulaC15H20O5
  • Average mass280.316 Da
  • Monoisotopic mass280.131073 Da
  • ChemSpider ID9044964

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1aS,3S,3aS,3bR,4R,6aS,7S,7aR)-4,7-Dihydroxy-3a,5,5-trimethylhexahydro-3aH-spiro[cyclopenta[4,5]pentaleno[1,6a-b]oxirene-3,2'-oxiran]-2(1aH)-one [ACD/IUPAC Name]
33404-85-2 [RN]
Spiro[cyclopenta[4,5]pentaleno[1,6a-b]oxirene-3(4H),2'-oxiran]-2(1aH)-one, hexahydro-4,7-dihydroxy-3a,5,5-trimethyl-, (1aS,3S,3aS,3bR,4R,6aS,7S,7aR)- [ACD/Index Name]
Coriolin
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL479523/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 479.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.7±6.0 kJ/mol
Flash Point: 183.2±22.2 °C
Index of Refraction: 1.629
Molar Refractivity: 67.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.16
ACD/LogD (pH 5.5): -0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.21
ACD/LogD (pH 7.4): -0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.21
Polar Surface Area: 83 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 63.0±5.0 dyne/cm
Molar Volume: 191.1±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) =  -0.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.89E-009  (Modified Grain method)
    Subcooled liquid VP: 1.7E-007 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):  3.306e+004
       log Kow used: -0.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4668e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.08E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.687E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.37  (KowWin est)
  Log Kaw used:  -11.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4921
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0113  (months      )
   Biowin4 (Primary Survey Model) :   3.0467  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6945
   Biowin6 (MITI Non-Linear Model):   0.1885
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4232
 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):  2.27E-005 Pa (1.7E-007 mm Hg)
  Log Koa (Koawin est  ): 11.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.132 
       Octanol/air (Koa) model:  0.0628 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.827 
       Mackay model           :  0.914 
       Octanol/air (Koa) model:  0.834 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.7679 E-12 cm3/molecule-sec
      Half-Life =     0.348 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.172 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.87 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  2.217E-007  L/mol-sec
  Ka Half-Life at pH 7: 9.906E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.37 (estimated)

 Volatilization from Water:
    Henry LC:  4.08E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.403E+010  hours   (1.001E+009 days)
    Half-Life from Model Lake : 2.621E+011  hours   (1.092E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.29e-006       8.34         1000       
   Water     49.2            1.44e+003    1000       
   Soil      50.7            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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