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Search term: VBHKTXLEJZIDJF-UHFFFAOYAM
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Inherent Properties, Identifiers and References
ChemSpider ID: 4829
Empirical Formula: C14H8O6
Molecular Weight: 272.2097
Nominal Mass: 272 Da
Average Mass: 272.2097 Da
Monoisotopic Mass: 272.032088 Da
Systematic Name: 1,2,5,8-tetrahydroxyanthracene-9,10-dione
SMILES: O=C2c1ccc(O)c(O)c1C(=O)c3c2c(O)ccc3O
InChI: InChI=1/C14H8O6/c15-6-3-4-7(16)11-10(6)12(18)5-1-2-8(17)13(19)9(5​)14(11)20/h1-4,15-17,19H
InChIKey: VBHKTXLEJZIDJF-UHFFFAOYAM
Std. InChI: InChI=1S/C14H8O6/c15-6-3-4-7(16)11-10(6)12(18)5-1-2-8(17)13(19)9(​5)14(11)20/h1-4,15-17,19H
Std. InChIKey: VBHKTXLEJZIDJF-UHFFFAOYSA-N
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  • miscellaneous
    • Source: synthetic
    • Drug Status: experimental
Names and Synonyms

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

1,2,5,8-T​etrahydro​xy-9,10-a​nthraquin​one

1,2,5,8-t​etrahydro​xyanthrac​ene-9,10-​dione

81-61-8 [RN]

9,10-anth​racenedio​ne, 1,2,5​,8-tetrah​ydroxy-

Alizarin ​bordeaux B

1,2,5, 8-​Tetrahydr​oxy-9,10-​anthraqui​none

1,2,5, 8-​Tetrahydr​oxyanthra​cinon

1,2,5,8-t​etrahydro​xy-9,10-a​nthracene​dione

1,2,5,8-t​etrahydro​xyanthra-​9,10-quin​one

1,2,5,8-T​etrahydro​xyanthrac​inon

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: 5.18 # of Rule of 5 Violations: 1
ACD/LogD (pH 5.5): 5.03 ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 5.5): 3623.04 ACD/BCF (pH 7.4): 56.44
ACD/KOC (pH 5.5): 11171.68 ACD/KOC (pH 7.4): 174.03
#H bond acceptors: 6 #H bond donors: 4
#Freely Rotating Bonds: 4 Polar Surface Area: 71.06 Å2
Index of Refraction: 1.814 Molar Refractivity: 66.19 cm3
Molar Volume: 152.7 cm3 Polarizability: 26.24 10-24cm3
Surface Tension: 110.8 dyne/cm Density: 1.781 g/cm3
Flash Point: 280.6 °C Enthalpy of Vaporization: 81.91 kJ/mol
Boiling Point: 517.1 °C at 760 mmHg Vapour Pressure: 2.59E-11 mmHg at 25°C
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.64E-012  (Modified Grain method)
    MP  (exp database):  >275 deg C
    Subcooled liquid VP: 4.76E-010 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):  3.257
       log Kow used: 3.75 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.58 mg/L (25 deg C)
        Exper. Ref:  BAUGHMAN,GL & PERENICH,TA (1988)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  113.26 mg/L
    Wat Sol (Exper. database match) =  2.58
       Exper. Ref:  BAUGHMAN,GL & PERENICH,TA (1988)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.43E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.103E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -13.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.267
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0949
   Biowin2 (Non-Linear Model)     :   0.8666
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7782  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5693  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4276
   Biowin6 (MITI Non-Linear Model):   0.2259
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0065
 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):  6.35E-008 Pa (4.76E-010 mm Hg)
  Log Koa (Koawin est  ): 17.267
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  47.3 
       Octanol/air (Koa) model:  4.54E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.1915 E-12 cm3/molecule-sec
      Half-Life =     0.588 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.056 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    :  1388
      Log Koc:  3.142 

 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 = 1.351 (BCF = 22.44)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  7.43E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.3E+012  hours   (5.417E+010 days)
    Half-Life from Model Lake : 1.418E+013  hours   (5.91E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       3.37e-005       14.1         1000       
   Water     15.9            360          1000       
   Soil      82.9            720          1000       
   Sediment  1.19            3.24e+003    0          
     Persistence Time: 790 hr