ChemSpider 2D Image | (1R,3R,6S,7S,9R,10R,11S,12R,13S,14R)-6,9,11,13,14-Pentahydroxy-11-isopropyl-3,7,10-trimethyl-4-oxo-15-oxapentacyclo[7.5.1.0~1,6~.0~7,13~.0~10,14~]pentadec-12-yl acetate | C22H32O9

(1R,3R,6S,7S,9R,10R,11S,12R,13S,14R)-6,9,11,13,14-Pentahydroxy-11-isopropyl-3,7,10-trimethyl-4-oxo-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-12-yl acetate

  • Molecular FormulaC22H32O9
  • Average mass440.484 Da
  • Monoisotopic mass440.204620 Da
  • ChemSpider ID8726476

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1R,3R,6S,7S,9R,10R,11S,12R,13S,14R)-6,9,11,13,14-Pentahydroxy-11-isopropyl-3,7,10-trimethyl-4-oxo-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-12-yl acetate [ACD/IUPAC Name]
(1R,3R,6S,7S,9R,10R,11S,12R,13S,14R)-6,9,11,13,14-Pentahydroxy-11-isopropyl-3,7,10-trimethyl-4-oxo-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-12-yl-acetat [German] [ACD/IUPAC Name]
6,9-Methanobenzo[1,2]pentaleno[1,6-bc]furan-2(1H)-one, 8-(acetyloxy)decahydro-6,7,8a,8b,9a-pentahydroxy-3,6a,9-trimethyl-7-(1-methylethyl)-, (3R,4aR,6R,6aR,7S,8R,8aS,8bR,9S,9aS)- [ACD/Index Name]
Acétate de (1R,3R,6S,7S,9R,10R,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-11-isopropyl-3,7,10-triméthyl-4-oxo-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadéc-12-yle [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 587.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.7±6.0 kJ/mol
Flash Point: 200.2±23.6 °C
Index of Refraction: 1.635
Molar Refractivity: 105.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 3.28
ACD/KOC (pH 5.5): 81.49
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 3.28
ACD/KOC (pH 7.4): 81.46
Polar Surface Area: 154 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 75.0±5.0 dyne/cm
Molar Volume: 293.6±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) =  -0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.63E-015  (Modified Grain method)
    Subcooled liquid VP: 9.29E-013 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):  2106
       log Kow used: -0.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.549E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.11  (KowWin est)
  Log Kaw used:  -18.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1000
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.6378  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.1817  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4414
   Biowin6 (MITI Non-Linear Model):   0.0336
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2395
 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):  1.24E-010 Pa (9.29E-013 mm Hg)
  Log Koa (Koawin est  ): 18.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.42E+004 
       Octanol/air (Koa) model:  2.65E+005 
   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 =  59.2211 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.167 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  14.59
      Log Koc:  1.164 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.548E-002  L/mol-sec
  Kb Half-Life at pH 8:      84.020  days   
  Kb Half-Life at pH 7:       2.300  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.982E+016  hours   (2.909E+015 days)
    Half-Life from Model Lake : 7.617E+017  hours   (3.174E+016 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       2.3e-007        4.33         1000       
   Water     53.3            4.32e+003    1000       
   Soil      46.6            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.52e+003 hr

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