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Search term: QBPFLULOKWLNNW-UHFFFAOYAR
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Inherent Properties, Identifiers and References
ChemSpider ID: 2845
Empirical Formula: C14H8O4
Molecular Weight: 240.2109
Nominal Mass: 240 Da
Average Mass: 240.2109 Da
Monoisotopic Mass: 240.042259 Da
Systematic Name: 1,8-dihydroxyanthracene-9,10-dione
SMILES: O=C2c1cccc(O)c1C(=O)c3c2cccc3O
InChI: InChI=1/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12​)16/h1-6,15-16H
InChIKey: QBPFLULOKWLNNW-UHFFFAOYAR
Std. InChI: InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(1​2)16/h1-6,15-16H
Std. InChIKey: QBPFLULOKWLNNW-UHFFFAOYSA-N
(Details...) Wikipedia Article(s)
1,8-Dihydroxyanthraquinone is an organic substance with formula , formally derived from anthraquinone by the replacement of two hydrogen atoms by hydroxyl groups (OH). It is used in some countries as a stimulant laxative, under the generic names dantron or chrysazin. It should not be confused with ondansetron, an unrelated drug that was marketed in South Africa uder the trade name "Dantron". Read more... or Edit at Wikipedia...
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User Data

  • experimental physchem properties
    • Melting Point: 191-193 subl.
  • miscellaneous
    • Safety: WARNING: Irreversible damage risk, protect skin/eyes/lungs.
    • Source: Rheum palmatum, Xyris semifuscata
    • Drug Status: USP-XXI, INN, BAN
    • Drug Status: INN, BAN
Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

1,8-Dihyd​roxy-9,10​-anthrach​inon

1,8-Dihyd​roxy-9,10​-anthraqu​inone

1,8-dihyd​roxyanthr​acene-9,1​0-dione

9,10-anth​racenedio​ne, 1,8-d​ihydroxy-

Laxapur

1, 8-Dihy​droxyanth​rachinon

1,4,5,8-T​etroxyant​raquinone

1,8-dihyd​roxy-9,10​-anthrace​nedione

1,8-dihyd​roxyanthr​a-9,10-qu​inone

1,8-Dihyd​roxyanthr​achinon

More...
Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(Details...) ACD/Labs Predicted Properties
ACD/LogP: 4.57 # of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): 4.5 ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 5.5): 1479.13 ACD/BCF (pH 7.4): 46.49
ACD/KOC (pH 5.5): 6176.66 ACD/KOC (pH 7.4): 194.16
#H bond acceptors: 4 #H bond donors: 2
#Freely Rotating Bonds: 2 Polar Surface Area: 52.6 Å2
Index of Refraction: 1.732 Molar Refractivity: 62.43 cm3
Molar Volume: 155.9 cm3 Polarizability: 24.74 10-24cm3
Surface Tension: 79.2 dyne/cm Density: 1.54 g/cm3
Flash Point: 241.7 °C Enthalpy of Vaporization: 73.93 kJ/mol
Boiling Point: 452.7 °C at 760 mmHg Vapour Pressure: 8.21E-09 mmHg at 25°C
MeSH
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.6E-011  (Modified Grain method)
    MP  (exp database):  280 deg C
    Subcooled liquid VP: 4.99E-008 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):  3.426
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  255.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.45E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.012E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -8.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8785
   Biowin2 (Non-Linear Model)     :   0.6245
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7361  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5361  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4107
   Biowin6 (MITI Non-Linear Model):   0.2603
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3588
 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):  6.65E-006 Pa (4.99E-008 mm Hg)
  Log Koa (Koawin est  ): 12.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.451 
       Octanol/air (Koa) model:  0.959 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.942 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.8912 E-12 cm3/molecule-sec
      Half-Life =     0.413 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.957 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  507.7
      Log Koc:  2.706 

 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 = 1.492 (BCF = 31.06)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  5.45E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.665E+007  hours   (6.938E+005 days)
    Half-Life from Model Lake : 1.816E+008  hours   (7.568E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.0847          9.91         1000       
   Water     12.4            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  2.54            8.1e+003     0          
     Persistence Time: 1.62e+003 hr