ChemSpider 2D Image | asperthecin | C15H10O8

asperthecin

  • Molecular FormulaC15H10O8
  • Average mass318.235 Da
  • Monoisotopic mass318.037567 Da
  • ChemSpider ID2341183

More details:

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

1,2,5,6,8-Pentahydroxy-3-(hydroxymethyl)-9,10-anthracenedione
1,2,5,6,8-Pentahydroxy-3-(hydroxymethyl)-9,10-anthrachinon [German] [ACD/IUPAC Name]
1,2,5,6,8-Pentahydroxy-3-(hydroxymethyl)-9,10-anthraquinone [ACD/IUPAC Name]
1,2,5,6,8-Pentahydroxy-3-(hydroxyméthyl)-9,10-anthraquinone [French] [ACD/IUPAC Name]
10089-00-6 [RN]
9,10-Anthracenedione, 1,2,5,6,8-pentahydroxy-3-(hydroxymethyl)- [ACD/Index Name]
Anthraquinone, 1,2,5,6,8-pentahydroxy-3-(hydroxymethyl)-
asperthecin
1,2,5,6,8-PENTAHYDROXY-3-(HYDROXYMETHYL)-9,10-DIHYDROANTHRACENE-9,10-DIONE
1,2,5,6,8-pentahydroxy-3-(hydroxymethyl)anthracene-9,10-dione
More...

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

CHEBI:64161 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 679.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.8±3.0 kJ/mol
Flash Point: 379.0±28.0 °C
Index of Refraction: 1.863
Molar Refractivity: 74.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 83.43
ACD/KOC (pH 5.5): 701.74
ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.54
Polar Surface Area: 156 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 138.6±3.0 dyne/cm
Molar Volume: 165.0±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.47E-016  (Modified Grain method)
    Subcooled liquid VP: 2.47E-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):  88.95
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1443.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Benzyl Alcohols
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.517E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -21.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.254
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3475
   Biowin2 (Non-Linear Model)     :   0.9625
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8928  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6721  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4439
   Biowin6 (MITI Non-Linear Model):   0.1927
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3905
 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):  3.29E-011 Pa (2.47E-013 mm Hg)
  Log Koa (Koawin est  ): 24.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.11E+004 
       Octanol/air (Koa) model:  4.41E+011 
   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 = 176.6963 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.726 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    :  221.7
      Log Koc:  2.346 

 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 = -0.375 (BCF = 0.4215)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.348E+020  hours   (1.395E+019 days)
    Half-Life from Model Lake : 3.652E+021  hours   (1.522E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       3.59e-010       1.45         1000       
   Water     19.5            360          1000       
   Soil      80.3            720          1000       
   Sediment  0.11            3.24e+003    0          
     Persistence Time: 743 hr

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