ChemSpider 2D Image | 1,2,4-Trihydroxyanthraquinone | C14H8O5

1,2,4-Trihydroxyanthraquinone

  • Molecular FormulaC14H8O5
  • Average mass256.210 Da
  • Monoisotopic mass256.037170 Da
  • ChemSpider ID6431

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

1,2,4-Trihydroxyanthraquinone [Wiki]
1,2,4-Trihydroxy-9,10-anthrachinon [German] [ACD/IUPAC Name]
1,2,4-Trihydroxy-9,10-anthraquinone [ACD/IUPAC Name]
1,2,4-Trihydroxy-9,10-anthraquinone [French] [ACD/IUPAC Name]
201-359-8 [EINECS]
81-54-9 [RN]
9,10-Anthracenedione, 1,2,4-trihydroxy- [ACD/Index Name]
C.I. Natural Red 16
C.I. Natural Red 8
L1GT81LS6N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

229148_SIAL [DBID]
82631_FLUKA [DBID]
AIDS001387 [DBID]
AIDS-001387 [DBID]
BRN 1887127 [DBID]
C.I. 1037 [DBID]
C.I. 58205 [DBID]
C.I. 75410 [DBID]
C10395 [DBID]
CCRIS 3527 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 525.1±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: 285.4±25.2 °C
Index of Refraction: 1.773
Molar Refractivity: 64.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.60
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 483.03
ACD/KOC (pH 5.5): 2868.29
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 109.68
ACD/KOC (pH 7.4): 651.31
Polar Surface Area: 95 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 93.9±3.0 dyne/cm
Molar Volume: 154.4±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) =  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




                    

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