ChemSpider 2D Image | (1R,3R,6R,8S,12R,16S,17R)-6,12,17-Trihydroxy-16-methyl-8-(2-methyl-2-propanyl)-2,4,14,19-tetraoxahexacyclo[8.7.2.0~1,11~.0~3,7~.0~7,11~.0~13,17~]nonadecane-5,15,18-trione | C20H24O10

(1R,3R,6R,8S,12R,16S,17R)-6,12,17-Trihydroxy-16-methyl-8-(2-methyl-2-propanyl)-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione

  • Molecular FormulaC20H24O10
  • Average mass424.399 Da
  • Monoisotopic mass424.136932 Da
  • ChemSpider ID8334868

  • defined stereocentres - 7 of 11 defined stereocentres

More details:

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

(1R,3R,6R,8S,12R,16S,17R)-6,12,17-Trihydroxy-16-methyl-8-(2-methyl-2-propanyl)-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecan-5,15,18-trion [German] [ACD/IUPAC Name]
(1R,3R,6R,8S,12R,16S,17R)-6,12,17-Trihydroxy-16-methyl-8-(2-methyl-2-propanyl)-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione [ACD/IUPAC Name]
(1R,3R,6R,8S,12R,16S,17R)-6,12,17-Trihydroxy-16-méthyl-8-(2-méthyl-2-propanyl)-2,4,14,19-tétraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadécane-5,15,18-trione [French] [ACD/IUPAC Name]
6H-9,4a-(Epoxymethano)-3aH,9H-cyclopenta[c]furo[2,3-b]furo[3',2':3,4]cyclopenta[1,2-d]furan-2,6,13(1H)-trione, 11-(1,1-dimethylethyl)hexahydro-1,4b,8-trihydroxy-5-methyl-, (1R,3aR,4aR,4bR,5S,8R,11S)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 762.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.8 mmHg at 25°C
Enthalpy of Vaporization: 126.6±6.0 kJ/mol
Flash Point: 274.3±26.4 °C
Index of Refraction: 1.651
Molar Refractivity: 94.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 0.52
ACD/LogD (pH 5.5): -0.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.51
ACD/LogD (pH 7.4): -0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.51
Polar Surface Area: 149 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 79.0±5.0 dyne/cm
Molar Volume: 258.0±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) =  -2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-018  (Modified Grain method)
    Subcooled liquid VP: 8.52E-016 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):  1.838e+005
       log Kow used: -2.26 (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 :   4.76E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.800E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.26  (KowWin est)
  Log Kaw used:  -13.711  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1185
   Biowin2 (Non-Linear Model)     :   0.3568
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9326  (months      )
   Biowin4 (Primary Survey Model) :   3.4043  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2510
   Biowin6 (MITI Non-Linear Model):   0.7143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4734
 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):  1.14E-013 Pa (8.52E-016 mm Hg)
  Log Koa (Koawin est  ): 11.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.64E+007 
       Octanol/air (Koa) model:  0.0693 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.847 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.4033 E-12 cm3/molecule-sec
      Half-Life =     0.341 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.087 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    :  11.52
      Log Koc:  1.062 

 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: -2.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.76E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.534E+012  hours   (1.056E+011 days)
    Half-Life from Model Lake : 2.764E+013  hours   (1.152E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.315           8.17         1000       
   Water     53.6            1.44e+003    1000       
   Soil      46              2.88e+003    1000       
   Sediment  0.104           1.3e+004     0          
     Persistence Time: 831 hr

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