ChemSpider 2D Image | (−)-Colombiasin A | C20H26O3

(−)-Colombiasin A

  • Molecular FormulaC20H26O3
  • Average mass314.419 Da
  • Monoisotopic mass314.188202 Da
  • ChemSpider ID8909384
  • defined stereocentres - 6 of 6 defined stereocentres


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

(−)-Colombiasin A
(1S,5S,7S,8R,9S,14S)-12-Hydroxy-3,7,11,14-tetramethyltetracyclo[6.5.3.01,9.05,9]hexadeca-3,11-dien-10,13-dion [German] [ACD/IUPAC Name]
(1S,5S,7S,8R,9S,14S)-12-Hydroxy-3,7,11,14-tetramethyltetracyclo[6.5.3.01,9.05,9]hexadeca-3,11-diene-10,13-dione [ACD/IUPAC Name]
(1S,5S,7S,8R,9S,14S)-12-Hydroxy-3,7,11,14-tétraméthyltétracyclo[6.5.3.01,9.05,9]hexadéca-3,11-diène-10,13-dione [French] [ACD/IUPAC Name]
1H-1,6a-Propanobenz[d]indene-7,10-dione, 2,3,3a,6-tetrahydro-8-hydroxy-2,5,9,11-tetramethyl-, (1R,2S,3aS,6aS,10aS,11S)- [ACD/Index Name]
colombiasin A
()-colombiasin A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 459.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.0±6.0 kJ/mol
Flash Point: 245.8±25.2 °C
Index of Refraction: 1.578
Molar Refractivity: 87.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 93.01
ACD/KOC (pH 5.5): 451.97
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 1.61
ACD/KOC (pH 7.4): 7.80
Polar Surface Area: 54 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 47.0±5.0 dyne/cm
Molar Volume: 263.1±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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-010  (Modified Grain method)
    Subcooled liquid VP: 8.53E-009 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):  0.4965
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.002172 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.442E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -5.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.913
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4024
   Biowin2 (Non-Linear Model)     :   0.0091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1951  (months      )
   Biowin4 (Primary Survey Model) :   3.1722  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4451
   Biowin6 (MITI Non-Linear Model):   0.0726
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1975
 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):  1.14E-006 Pa (8.53E-009 mm Hg)
  Log Koa (Koawin est  ): 10.913
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.64 
       Octanol/air (Koa) model:  0.0201 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.616 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.5860 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.615 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.137501 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.389 Min
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  218.9
      Log Koc:  2.340 

 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 = 3.185 (BCF = 1530)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.099E+004  hours   (1291 days)
    Half-Life from Model Lake : 3.382E+005  hours   (1.409E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              79.23  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.54  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       0.00861         0.414        1000       
   Water     8.56            1.44e+003    1000       
   Soil      62.3            2.88e+003    1000       
   Sediment  29.1            1.3e+004     0          
     Persistence Time: 2.26e+003 hr




                    

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