ChemSpider 2D Image | acetic acid [(1R,4bR,5R,8R,10S,10aS,12aS)-1-(3-furanyl)-8,10-dihydroxy-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f][2]benzopyran-5-yl] ester | C28H38O7

acetic acid [(1R,4bR,5R,8R,10S,10aS,12aS)-1-(3-furanyl)-8,10-dihydroxy-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f][2]benzopyran-5-yl] ester

  • Molecular FormulaC28H38O7
  • Average mass486.597 Da
  • Monoisotopic mass486.261749 Da
  • ChemSpider ID5142895

  • defined stereocentres - 7 of 9 defined stereocentres

More details:

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

(1R,4bR,5R,8R,10S,10aS,12aS)-1-(3-Furyl)-8,10-dihydroxy-4b,7,7,10a,12a-pentamethyl-3-oxo-3,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-naphtho[2,1-f]isochromen-5-yl acetate [ACD/IUPAC Name]
(1R,4bR,5R,8R,10S,10aS,12aS)-1-(3-Furyl)-8,10-dihydroxy-4b,7,7,10a,12a-pentamethyl-3-oxo-3,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-naphtho[2,1-f]isochromen-5-yl-acetat [German] [ACD/IUPAC Name]
3H-Phenanthro[2,1-c]pyran-3-one, 5-(acetyloxy)-1-(3-furanyl)-1,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-8,10-dihydroxy-4b,7,7,10a,12a-pentamethyl-, (1R,4bR,5R,8R,10S,10aS,12aS)- [ACD/Index Name]
Acétate de (1R,4bR,5R,8R,10S,10aS,12aS)-1-(3-furyl)-8,10-dihydroxy-4b,7,7,10a,12a-pentaméthyl-3-oxo-3,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-tétradécahydro-1H-naphto[2,1-f]isochromén-5-yle [French] [ACD/IUPAC Name]
acetic acid [(1R,4bR,5R,8R,10S,10aS,12aS)-1-(3-furanyl)-8,10-dihydroxy-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f][2]benzopyran-5-yl] ester
1,3-DIDEACETYLDEOXYKHIVORIN

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

KBio3_002167 [DBID]
KBioGR_002555 [DBID]
SDCCGMLS-0066954.P001 [DBID]
SPBio_001738 [DBID]
Spectrum2_001719 [DBID]
Spectrum3_001144 [DBID]
Spectrum4_001994 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 615.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.9±3.0 kJ/mol
Flash Point: 325.8±31.5 °C
Index of Refraction: 1.578
Molar Refractivity: 128.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 398.28
ACD/KOC (pH 5.5): 2528.26
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 398.28
ACD/KOC (pH 7.4): 2528.26
Polar Surface Area: 106 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 52.9±5.0 dyne/cm
Molar Volume: 387.2±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-016  (Modified Grain method)
    Subcooled liquid VP: 7.91E-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):  1.63
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.441 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.820E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -11.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.267
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4460
   Biowin2 (Non-Linear Model)     :   0.4015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8757  (months      )
   Biowin4 (Primary Survey Model) :   3.2487  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7094
   Biowin6 (MITI Non-Linear Model):   0.1236
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9786
 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):  1.05E-011 Pa (7.91E-014 mm Hg)
  Log Koa (Koawin est  ): 14.267
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.84E+005 
       Octanol/air (Koa) model:  45.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.5899 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.757 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  4137
      Log Koc:  3.617 

 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 = 1.760 (BCF = 57.54)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   6.3E+009  hours   (2.625E+008 days)
    Half-Life from Model Lake : 6.873E+010  hours   (2.864E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       0.0409          1.5          1000       
   Water     14.9            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  0.589           1.3e+004     0          
     Persistence Time: 1.62e+003 hr

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