ChemSpider 2D Image | averufin | C20H16O7


  • Molecular FormulaC20H16O7
  • Average mass368.337 Da
  • Monoisotopic mass368.089600 Da
  • ChemSpider ID553843
  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,17S)-3,7,9-Trihydroxy-17-methyl-16,21-dioxapentacyclo[,15.04,13.06,11]henicosa-2(15),3,6,8,10,13-hexaen-5,12-dion [German] [ACD/IUPAC Name]
(1S,17S)-3,7,9-Trihydroxy-17-methyl-16,21-dioxapentacyclo[,15.04,13.06,11]henicosa-2(15),3,6,8,10,13-hexaene-5,12-dione [ACD/IUPAC Name]
(1S,17S)-3,7,9-Trihydroxy-17-méthyl-16,21-dioxapentacyclo[,15.04,13.06,11]hénicosa-2(15),3,6,8,10,13-hexaène-5,12-dione [French] [ACD/IUPAC Name]
14016-29-6 [RN]
2,6-Epoxy-2H-anthra[2,3-b]oxocin-8,13-dione, 3,4,5,6-tetrahydro-7,9,11-trihydroxy-2-methyl-, (2S,6S)- [ACD/Index Name]
  • Miscellaneous
    • Chemical Class:

      An organic heteropentacyclic compound that is 3,4,5,6-tetrahydro-2<element>H</element>-2,6-epoxyanthra[2,3-<ital>b</ital>]oxocine-8,13-dione substituted at position 2 by a methyl group and at position s 7, 9 and 11 by hydroxy groups (the <stereo>S</stereo>,<stereo>S</stereo>-diastereomer) ChEBI CHEBI:71537
      An organic heteropentacyclic compound that is 3,4,5,6-tetrahydro-2H-2,6-epoxyanthra[2,3-b]oxocine-8,13-dione substituted at position 2 by a methyl group and at position; s 7, 9 and 11 by hydroxy group s (the S,S-diastereomer) ChEBI
      An organic heteropentacyclic compound that is 3,4,5,6-tetrahydro-2H-2,6-epoxyanthra[2,3-b]oxocine-8,13-dione substituted at position 2 by a methyl group and at positions 7, 9 and 11 by hydroxy groups (the S,S-diastereomer) ChEBI CHEBI:71537

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

Density: 1.6±0.1 g/cm3
Boiling Point: 602.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.0±3.0 kJ/mol
Flash Point: 220.8±25.0 °C
Index of Refraction: 1.718
Molar Refractivity: 91.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 516.84
ACD/KOC (pH 5.5): 2523.38
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 1.17
ACD/KOC (pH 7.4): 5.72
Polar Surface Area: 113 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 79.4±3.0 dyne/cm
Molar Volume: 232.3±3.0 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) =  5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-014  (Modified Grain method)
    Subcooled liquid VP: 6.36E-012 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):  0.04642
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.65221 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.850E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -16.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.244
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5339
   Biowin2 (Non-Linear Model)     :   0.0354
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2304  (months      )
   Biowin4 (Primary Survey Model) :   3.3049  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3833
   Biowin6 (MITI Non-Linear Model):   0.1182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8118
 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):  8.48E-010 Pa (6.36E-012 mm Hg)
  Log Koa (Koawin est  ): 22.244
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.54E+003 
       Octanol/air (Koa) model:  4.31E+009 
   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 = 222.2988 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.577 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    :  1048
      Log Koc:  3.020 

 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 = 2.503 (BCF = 318.4)
       log Kow used: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.531E+015  hours   (1.888E+014 days)
    Half-Life from Model Lake : 4.943E+016  hours   (2.06E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              84.19  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.47  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       2e-007          1.15         1000       
   Water     5.12            1.44e+003    1000       
   Soil      68.3            2.88e+003    1000       
   Sediment  26.6            1.3e+004     0          
     Persistence Time: 3.85e+003 hr


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