ChemSpider 2D Image | Rufigallol | C14H8O8

Rufigallol

  • Molecular FormulaC14H8O8
  • Average mass304.208 Da
  • Monoisotopic mass304.021912 Da
  • ChemSpider ID59160

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

1,2,3,5,6,7-Hexahydroxy-9,10-anthrachinon [German] [ACD/IUPAC Name]
1,2,3,5,6,7-Hexahydroxy-9,10-anthraquinone [ACD/IUPAC Name]
1,2,3,5,6,7-Hexahydroxy-9,10-anthraquinone [French] [ACD/IUPAC Name]
1,2,3,5,6,7-hexahydroxyanthracene-9,10-dione
1,2,3,5,6,7-Hexahydroxyanthraquinone
82-12-2 [RN]
9,10-Anthracenedione, 1,2,3,5,6,7-hexahydroxy- [ACD/Index Name]
Rufigallol [Wiki]
S977046N6I
1,2,3,5,6,7-hexahydroxy-9,10-anthracenedione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C.I. 58600 [DBID]
AI3-00865 [DBID]
CHEBI:37500 [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 524.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 285.3±25.2 °C
Index of Refraction: 1.906
Molar Refractivity: 70.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 2
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 112.72
ACD/KOC (pH 5.5): 774.54
ACD/LogD (pH 7.4): 0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 156 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 152.8±3.0 dyne/cm
Molar Volume: 149.6±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-014  (Modified Grain method)
    Subcooled liquid VP: 4.05E-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):  12.35
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.39E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.186E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -24.583  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3112
   Biowin2 (Non-Linear Model)     :   0.9621
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8202  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6025  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4444
   Biowin6 (MITI Non-Linear Model):   0.1948
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3458
 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):  5.4E-010 Pa (4.05E-012 mm Hg)
  Log Koa (Koawin est  ): 27.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.56E+003 
       Octanol/air (Koa) model:  6.81E+014 
   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 = 200.8400 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 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    :  3794
      Log Koc:  3.579 

 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 = 0.663 (BCF = 4.599)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  6.39E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.598E+023  hours   (6.659E+021 days)
    Half-Life from Model Lake : 1.743E+024  hours   (7.264E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       4.11e-014       1.28         1000       
   Water     17.2            360          1000       
   Soil      82.6            720          1000       
   Sediment  0.222           3.24e+003    0          
     Persistence Time: 770 hr




                    

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