ChemSpider 2D Image | Columbin | C20H22O6

Columbin

  • Molecular FormulaC20H22O6
  • Average mass358.385 Da
  • Monoisotopic mass358.141632 Da
  • ChemSpider ID163656

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1S,2S,3S,5S,8R,11R,12S)-5-(3-Furyl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-en-7,13-dion [German] [ACD/IUPAC Name]
(1S,2S,3S,5S,8R,11R,12S)-5-(3-Furyl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione [ACD/IUPAC Name]
(1S,2S,3S,5S,8R,11R,12S)-5-(3-Furyl)-12-hydroxy-3,11-diméthyl-6,14-dioxatétracyclo[10.2.2.02,11.03,8]hexadéc-15-ène-7,13-dione [French] [ACD/IUPAC Name]
1,4-Etheno-3H,7H-benzo[1,2-c:3,4-c']dipyran-3,7-dione, 9-(3-furanyl)-1,4,4a,5,6,6a,9,10,10a,10b-decahydro-4-hydroxy-4a,10a-dimethyl-, (1S,4S,4aR,6aR,9S,10aS,10bS)- [ACD/Index Name]
Columbin
(1S,2S,3S,5S,8R,11R,12S)-5-(Furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione
(2S,4aR,6aR,7S,10S,10aS,10bS)-2-(Furan-3-yl)-7-hydroxy-6a,10b-dimethyl-1,2,4a,5,6,6a,7,10,10a,10b-decahydro-4H-10,7-(epoxymethano)be
[546-97-4] [RN]
1,4-Etheno-3H,7H-benzo(1,2-c:3,4-c')dipyran-3,7-dione, 9-(3-furanyl)-1,4,4a,5,6,6a,9,10,10a,10b-decahydro-4-hydroxy-4a,10a-dimethyl-, (1R-(1α,4β,4aα,6aβ,9β,10aβ,10bα))-
4-Hydroxy-15,16-epoxycleroda-2,13(16),14-trieno-17,12-18,1-biscarbolactone
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 565.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 89.4±3.0 kJ/mol
    Flash Point: 296.0±30.1 °C
    Index of Refraction: 1.593
    Molar Refractivity: 89.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.58
    ACD/LogD (pH 5.5): 1.35
    ACD/BCF (pH 5.5): 6.20
    ACD/KOC (pH 5.5): 128.54
    ACD/LogD (pH 7.4): 1.35
    ACD/BCF (pH 7.4): 6.20
    ACD/KOC (pH 7.4): 128.54
    Polar Surface Area: 86 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 55.2±3.0 dyne/cm
    Molar Volume: 263.5±3.0 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) =  0.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.69E-013  (Modified Grain method)
    Subcooled liquid VP: 9.69E-011 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):  1.321e+004
       log Kow used: 0.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.196 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.94E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.102E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.15  (KowWin est)
  Log Kaw used:  -6.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3735
   Biowin2 (Non-Linear Model)     :   0.7128
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0512  (months      )
   Biowin4 (Primary Survey Model) :   3.3283  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6609
   Biowin6 (MITI Non-Linear Model):   0.3337
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6240
 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):  1.29E-008 Pa (9.69E-011 mm Hg)
  Log Koa (Koawin est  ): 6.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  232 
       Octanol/air (Koa) model:  2.15E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.000172 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.3544 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.758 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  1055
      Log Koc:  3.023 

 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: 0.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.94E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.813E+005  hours   (1.172E+004 days)
    Half-Life from Model Lake : 3.069E+006  hours   (1.279E+005 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       0.0865          1.43         1000       
   Water     54.7            1.44e+003    1000       
   Soil      45.1            2.88e+003    1000       
   Sediment  0.108           1.3e+004     0          
     Persistence Time: 742 hr

    Click to predict properties on the Chemicalize site


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