ChemSpider 2D Image | 6,17-Dihydroxy-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 | C20H24O9

6,17-Dihydroxy-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 FormulaC20H24O9
  • Average mass408.399 Da
  • Monoisotopic mass408.142029 Da
  • ChemSpider ID103096

More details:

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

6,17-Dihydroxy-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]
6,17-Dihydroxy-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]
6,17-Dihydroxy-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-dihydroxy-5-methyl- [ACD/Index Name]
15291-75-5 [RN]
8-(tert-butyl)-6,17-dihydroxy-16-methyl-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
8-TERT-BUTYL-6,17-DIHYDROXY-16-METHYL-2,4,14,19-TETRAOXAHEXACYCLO[8.7.2.0–,––.0,?.0?,––.0–,–?]NONADECANE-5,15,18-TRIONE
8-tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione
9H-1,7a-(Epoxymethano)-1H,6aH-cyclopenta[c]furo[2,3-b]furo[3',2':3,4]cyclopenta[1,2-d]furan-5,9,12(4H)-trione, 3-(1,1-dimethylethyl)hexahydro-4,7b-dihydroxy-8-methyl-
9H-1,7a-(Epoxymethano)-1H,6aH-cyclopenta[c]furo[2,3-b]furo[3',2':3,4]cyclopenta[1,2-d]furan-5,9,12(4H)-trione, 3-(1,1-dimethylethyl)hexahydro-4,7b-dihydroxy-8-methyl-, [1R-(1α,3β,3aS*,4β,6aα,7aα,7bα,8α,10aα,11aS*)]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC603665 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 710.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 118.7±6.0 kJ/mol
Flash Point: 256.5±26.4 °C
Index of Refraction: 1.631
Molar Refractivity: 92.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.13
ACD/LogD (pH 5.5): -0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.61
ACD/LogD (pH 7.4): -0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.61
Polar Surface Area: 129 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 70.7±5.0 dyne/cm
Molar Volume: 260.2±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) =  -2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-016  (Modified Grain method)
    Subcooled liquid VP: 5.95E-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):  1.448e+005
       log Kow used: -2.02 (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 :   1.30E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.643E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.02  (KowWin est)
  Log Kaw used:  -12.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0326
   Biowin2 (Non-Linear Model)     :   0.1855
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8080  (months      )
   Biowin4 (Primary Survey Model) :   3.2979  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1448
   Biowin6 (MITI Non-Linear Model):   0.6770
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7656
 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):  7.93E-012 Pa (5.95E-014 mm Hg)
  Log Koa (Koawin est  ): 10.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.78E+005 
       Octanol/air (Koa) model:  0.00442 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.261 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.5932 E-12 cm3/molecule-sec
      Half-Life =     0.418 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.015 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    :  10
      Log Koc:  1.000 

 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: -2.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.102E+010  hours   (3.792E+009 days)
    Half-Life from Model Lake : 9.929E+011  hours   (4.137E+010 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       0.333           10           1000       
   Water     53.1            1.44e+003    1000       
   Soil      46.5            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 861 hr

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