ChemSpider 2D Image | (1S,3R,6R,6aS,6bR,7aS,10S,10aS,12bS)-10-(3-Furyl)-1,3,6-trihydroxy-4,4,6a,10a,12b-pentamethyltetradecahydronaphtho[2,1-f]oxireno[d]isochromen-8(7aH)-one | C26H36O7

(1S,3R,6R,6aS,6bR,7aS,10S,10aS,12bS)-10-(3-Furyl)-1,3,6-trihydroxy-4,4,6a,10a,12b-pentamethyltetradecahydronaphtho[2,1-f]oxireno[d]isochromen-8(7aH)-one

  • Molecular FormulaC26H36O7
  • Average mass460.560 Da
  • Monoisotopic mass460.246094 Da
  • ChemSpider ID5140830

  • defined stereocentres - 9 of 11 defined stereocentres

More details:

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

(1S,3R,6R,6aS,6bR,7aS,10S,10aS,12bS)-10-(3-Furyl)-1,3,6-trihydroxy-4,4,6a,10a,12b-pentamethyltetradecahydronaphtho[2,1-f]oxireno[d]isochromen-8(7aH)-on [German] [ACD/IUPAC Name]
(1S,3R,6R,6aS,6bR,7aS,10S,10aS,12bS)-10-(3-Furyl)-1,3,6-trihydroxy-4,4,6a,10a,12b-pentamethyltetradecahydronaphtho[2,1-f]oxireno[d]isochromen-8(7aH)-one [ACD/IUPAC Name]
(1S,3R,6R,6aS,6bR,7aS,10S,10aS,12bS)-10-(3-Furyl)-1,3,6-trihydroxy-4,4,6a,10a,12b-pentaméthyltétradécahydronaphto[2,1-f]oxiréno[d]isochromén-8(7aH)-one [French] [ACD/IUPAC Name]
Oxireno[c]phenanthro[1,2-d]pyran-8(7aH)-one, 10-(3-furanyl)tetradecahydro-1,3,6-trihydroxy-4,4,6a,10a,12b-pentamethyl-, (1S,3R,6R,6aS,6bR,7aS,10S,10aS,12bS)- [ACD/Index Name]
TRIDESACETOXYKHIVORIN

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

DivK1c_006510 [DBID]
KBio1_001454 [DBID]
KBio2_001117 [DBID]
KBio2_002344 [DBID]
KBio2_003685 [DBID]
KBio2_004912 [DBID]
KBio2_006253 [DBID]
KBio2_007480 [DBID]
KBio3_000868 [DBID]
KBio3_000938 [DBID]
More...

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

Density: 1.3±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: 332.4±31.5 °C
Index of Refraction: 1.607
Molar Refractivity: 119.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.73
ACD/KOC (pH 5.5): 283.49
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.73
ACD/KOC (pH 7.4): 283.49
Polar Surface Area: 113 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 59.6±5.0 dyne/cm
Molar Volume: 344.5±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.98E-017  (Modified Grain method)
    Subcooled liquid VP: 2.95E-014 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):  37.48
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2733.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.95E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.614E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -11.694  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.484
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0884
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7322  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0236  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6792
   Biowin6 (MITI Non-Linear Model):   0.0735
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4166
 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):  3.93E-012 Pa (2.95E-014 mm Hg)
  Log Koa (Koawin est  ): 13.484
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.63E+005 
       Octanol/air (Koa) model:  7.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.1061 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.885 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1516
      Log Koc:  3.181 

 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 = 0.682 (BCF = 4.807)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  4.95E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.538E+010  hours   (1.058E+009 days)
    Half-Life from Model Lake : 2.769E+011  hours   (1.154E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.0505          1.77         1000       
   Water     34.5            4.32e+003    1000       
   Soil      65.3            8.64e+003    1000       
   Sediment  0.112           3.89e+004    0          
     Persistence Time: 1.53e+003 hr

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