ChemSpider 2D Image | Fibraurin | C20H20O7

Fibraurin

  • Molecular FormulaC20H20O7
  • Average mass372.369 Da
  • Monoisotopic mass372.120911 Da
  • ChemSpider ID10251953

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,2S,3S,5R,11R,12S,13S,15S)-5-(3-Furyl)-12-hydroxy-3,11-dimethyl-6,14,16-trioxapentacyclo[10.3.2.02,11.03,8.013,15]heptadec-8-en-7,17-dion [German] [ACD/IUPAC Name]
(1S,2S,3S,5R,11R,12S,13S,15S)-5-(3-Furyl)-12-hydroxy-3,11-dimethyl-6,14,16-trioxapentacyclo[10.3.2.02,11.03,8.013,15]heptadec-8-ene-7,17-dione [ACD/IUPAC Name]
(1S,2S,3S,5R,11R,12S,13S,15S)-5-(3-Furyl)-12-hydroxy-3,11-diméthyl-6,14,16-trioxapentacyclo[10.3.2.02,11.03,8.013,15]heptadéc-8-ène-7,17-dione [French] [ACD/IUPAC Name]
9,7-(Epoxymethano)-4H-oxireno[6,7]naphtho[2,1-c]pyran-4,11-dione, 2-(3-furanyl)-1,2,6,6a,7,7a,8a,9,9a,9b-decahydro-7-hydroxy-6a,9b-dimethyl-, (2R,6aR,7S,7aS,8aS,9S,9aS,9bS)- [ACD/Index Name]
Fibraurin
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL485387/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 626.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.4±3.0 kJ/mol
Flash Point: 332.5±31.5 °C
Index of Refraction: 1.646
Molar Refractivity: 89.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.17
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 4.51
ACD/KOC (pH 5.5): 102.28
ACD/LogD (pH 7.4): 1.16
ACD/BCF (pH 7.4): 4.51
ACD/KOC (pH 7.4): 102.27
Polar Surface Area: 99 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 65.6±5.0 dyne/cm
Molar Volume: 247.1±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) =  -0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-013  (Modified Grain method)
    Subcooled liquid VP: 3.71E-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):  3.116e+004
       log Kow used: -0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  436.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.387E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.38  (KowWin est)
  Log Kaw used:  -9.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0195
   Biowin2 (Non-Linear Model)     :   0.0619
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0117  (months      )
   Biowin4 (Primary Survey Model) :   3.2983  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6072
   Biowin6 (MITI Non-Linear Model):   0.1684
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6482
 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):  4.95E-009 Pa (3.71E-011 mm Hg)
  Log Koa (Koawin est  ): 9.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  606 
       Octanol/air (Koa) model:  0.000824 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.0619 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.1247 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.897 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    :  107.2
      Log Koc:  2.030 

 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: -0.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.716E+008  hours   (1.549E+007 days)
    Half-Life from Model Lake : 4.054E+009  hours   (1.689E+008 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       0.0912          1.67         1000       
   Water     54.7            1.44e+003    1000       
   Soil      45.1            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 765 hr

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