ChemSpider 2D Image | 4a,7,8-Trihydroxy-1,1,3,6-tetramethyl-1a,4a,5,6,7,7a,8,10,11,11a-decahydrospiro[cyclopenta[a]cyclopropa[f][11]annulene-9,2'-oxiran]-4(1H)-one | C20H30O5

4a,7,8-Trihydroxy-1,1,3,6-tetramethyl-1a,4a,5,6,7,7a,8,10,11,11a-decahydrospiro[cyclopenta[a]cyclopropa[f][11]annulene-9,2'-oxiran]-4(1H)-one

  • Molecular FormulaC20H30O5
  • Average mass350.449 Da
  • Monoisotopic mass350.209320 Da
  • ChemSpider ID4947449

  • Double-bond stereo - Double-bond stereo

More details:

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

4a,7,8-Trihydroxy-1,1,3,6-tetramethyl-1a,4a,5,6,7,7a,8,10,11,11a-decahydrospiro[cyclopenta[a]cyclopropa[f][11]annulene-9,2'-oxiran]-4(1H)-one [ACD/IUPAC Name]
Spiro[9H-cyclopenta[a]cyclopropa[f]cycloundecene-9,2'-oxiran]-4(1H)-one, 1a,4a,5,6,7,7a,8,10,11,11a-decahydro-4a,7,8-trihydroxy-1,1,3,6-tetramethyl- [ACD/Index Name]
28649-60-7 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 542.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.3±6.0 kJ/mol
Flash Point: 190.9±23.6 °C
Index of Refraction: 1.586
Molar Refractivity: 92.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 24.74
ACD/KOC (pH 5.5): 345.99
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 24.74
ACD/KOC (pH 7.4): 345.98
Polar Surface Area: 90 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 54.9±5.0 dyne/cm
Molar Volume: 275.6±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-012  (Modified Grain method)
    Subcooled liquid VP: 1.36E-010 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):  1.592
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  279.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.45E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.532E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -8.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0058
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0771  (months      )
   Biowin4 (Primary Survey Model) :   3.1087  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4753
   Biowin6 (MITI Non-Linear Model):   0.0328
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1854
 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):  1.81E-008 Pa (1.36E-010 mm Hg)
  Log Koa (Koawin est  ): 12.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  165 
       Octanol/air (Koa) model:  1.28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.1086 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.964 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.25
      Log Koc:  1.211 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  7.966E-002  L/mol-sec
  Ka Half-Life at pH 7:       2.757  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.535 (BCF = 342.4)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  7.45E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.471E+007  hours   (6.13E+005 days)
    Half-Life from Model Lake : 1.605E+008  hours   (6.687E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       0.0318          1.27         1000       
   Water     12.5            1.44e+003    1000       
   Soil      81.4            2.88e+003    1000       
   Sediment  6.09            1.3e+004     0          
     Persistence Time: 1.78e+003 hr

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