ChemSpider 2D Image | 1,4-Dihydroxy-9,10-dioxo-9,10-dihydro-2-anthracenesulfonic acid | C14H8O7S

1,4-Dihydroxy-9,10-dioxo-9,10-dihydro-2-anthracenesulfonic acid

  • Molecular FormulaC14H8O7S
  • Average mass320.274 Da
  • Monoisotopic mass319.999084 Da
  • ChemSpider ID8616

More details:

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

1,4-Dihydroxy-9,10-dioxo-9,10-dihydro-2-anthracenesulfonic acid [ACD/IUPAC Name]
1,4-Dihydroxy-9,10-dioxo-9,10-dihydro-2-anthracensulfonsäure [German] [ACD/IUPAC Name]
1,4-Dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid
2-Anthracenesulfonic acid, 9,10-dihydro-1,4-dihydroxy-9,10-dioxo- [ACD/Index Name]
Acide 1,4-dihydroxy-9,10-dioxo-9,10-dihydro-2-anthracènesulfonique [French] [ACD/IUPAC Name]
1 ,4-dihydroxyanthraquinone-2-sulfonc acid
1, 4-Dihydroxyanthraquinone-2-sulfonic acid
1,4-dihydroxy-9,10-diketo-anthracene-2-sulfonic acid
1,4-dihydroxy-9,10-dioxo-2-anthracenesulfonic acid

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

AI3-50015 [DBID]
C.I. 58055 [DBID]
NSC 111951 [DBID]
NSC111951 [DBID]
NSC4897 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.743
Molar Refractivity: 72.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): -1.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 137 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 96.6±3.0 dyne/cm
Molar Volume: 178.7±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) =  0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.51E-015  (Modified Grain method)
    Subcooled liquid VP: 1.54E-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):  594
       log Kow used: 0.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.619E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.78  (KowWin est)
  Log Kaw used:  -14.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.762
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6166
   Biowin2 (Non-Linear Model)     :   0.1603
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7014  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4422  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1865
   Biowin6 (MITI Non-Linear Model):   0.0574
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6402
 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):  2.05E-010 Pa (1.54E-012 mm Hg)
  Log Koa (Koawin est  ): 15.762
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E+004 
       Octanol/air (Koa) model:  1.42E+003 
   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 =   3.0540 E-12 cm3/molecule-sec
      Half-Life =     3.502 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    42.028 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    :  36.99
      Log Koc:  1.568 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.109E+013  hours   (1.712E+012 days)
    Half-Life from Model Lake : 4.483E+014  hours   (1.868E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00032         84           1000       
   Water     42.7            900          1000       
   Soil      57.2            1.8e+003     1000       
   Sediment  0.0869          8.1e+003     0          
     Persistence Time: 1.02e+003 hr


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