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Search term: BBNQQADTFFCFGB-UHFFFAOYAW
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Inherent Properties, Identifiers and References
ChemSpider ID: 6431
Empirical Formula: C14H8O5
Molecular Weight: 256.2103
Nominal Mass: 256 Da
Average Mass: 256.2103 Da
Monoisotopic Mass: 256.037173 Da
Systematic Name: 1,2,4-trihydroxyanthracene-9,10-dione
SMILES: O=C2c1ccccc1C(=O)c3c2c(O)cc(O)c3O
InChI: InChI=1/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13​(11)18/h1-5,15-16,19H
InChIKey: BBNQQADTFFCFGB-UHFFFAOYAW
Std. InChI: InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)1​3(11)18/h1-5,15-16,19H
Std. InChIKey: BBNQQADTFFCFGB-UHFFFAOYSA-N
(Details...) Wikipedia Article(s)
Purpurin may refer to: *1,2,4-Trihydroxyanthraquinone, a natural red/yellow dye found in the madder plant *Purpurin (protein) Read more... or Edit at Wikipedia...
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User Data

  • miscellaneous
    • Source: Rubia and Gallium spp
    • Drug Status: experimental
    • Chemical Class: anthraquinone
Names and Synonyms

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

1,2,4-tri​hydroxyan​thracene-​9,10-dione

9,10-anth​racenedio​ne, 1,2,4​-trihydro​xy-

C.I. Natu​ral Red 16

C.I. Natu​ral Red 8

1,2, 4-Tr​ihydroxya​nthraquin​one

1,2,4-Tri​hydroxy-9​, 10-anth​raquinone

1,2,4-tri​hydroxy-9​,10-anthr​acenedione

1,2,4-tri​hydroxy-9​,10-anthr​aquinone

1,2,4-tri​hydroxyan​thra-9,10​-quinone

1,2,4-Tri​hydroxyan​thrachinon

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: 4.60 # of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): 4.58 ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 5.5): 1770.53 ACD/BCF (pH 7.4): 402.04
ACD/KOC (pH 5.5): 7268.13 ACD/KOC (pH 7.4): 1650.4
#H bond acceptors: 5 #H bond donors: 3
#Freely Rotating Bonds: 3 Polar Surface Area: 61.83 Å2
Index of Refraction: 1.772 Molar Refractivity: 64.31 cm3
Molar Volume: 154.3 cm3 Polarizability: 25.49 10-24cm3
Surface Tension: 93.9 dyne/cm Density: 1.659 g/cm3
Flash Point: 285.4 °C Enthalpy of Vaporization: 82.92 kJ/mol
Boiling Point: 525.1 °C at 760 mmHg Vapour Pressure: 1.21E-11 mmHg at 25°C
MeSH
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-011  (Modified Grain method)
    MP  (exp database):  259 deg C
    Subcooled liquid VP: 4.95E-009 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):  7.184
       log Kow used: 3.46 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6.4 mg/L (25 deg C)
        Exper. Ref:  BAUGHMAN,GL & PERENICH,TA (1988)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  170.55 mg/L
    Wat Sol (Exper. database match) =  6.40
       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 :   5.68E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.429E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -12.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.094
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9867
   Biowin2 (Non-Linear Model)     :   0.7668
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7571  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5527  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4191
   Biowin6 (MITI Non-Linear Model):   0.2427
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1827
 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):  6.6E-007 Pa (4.95E-009 mm Hg)
  Log Koa (Koawin est  ): 16.094
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55 
       Octanol/air (Koa) model:  3.05E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.8507 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.845 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  839.5
      Log Koc:  2.924 

 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 = 1.123 (BCF = 13.26)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  5.68E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.65E+011  hours   (6.875E+009 days)
    Half-Life from Model Lake :   1.8E+012  hours   (7.5E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       0.000127        1.69         1000       
   Water     16.2            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.662           3.24e+003    0          
     Persistence Time: 784 hr