ChemSpider 2D Image | MFCD00042619 | C14H8O8S2

MFCD00042619

  • Molecular FormulaC14H8O8S2
  • Average mass368.339 Da
  • Monoisotopic mass367.966064 Da
  • ChemSpider ID59905

More details:

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

2,6-Anthracenedisulfonic acid, 9,10-dihydro-9,10-dioxo- [ACD/Index Name]
2,6-DISULFOANTHRAQUINONE
201-534-9 [EINECS]
84-50-4 [RN]
9,10-Dioxo-9,10-dihydro-2,6-anthracendisulfonsäure [German] [ACD/IUPAC Name]
9,10-Dioxo-9,10-dihydro-2,6-anthracenedisulfonic acid [ACD/IUPAC Name]
9,10-Dioxo-9,10-dihydroanthracene-2,6-disulfonic acid
Acide 9,10-dioxo-9,10-dihydro-2,6-anthracènedisulfonique [French] [ACD/IUPAC Name]
anthraquinone-2,6-disulfonic acid
MFCD00042619
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

WN018KNQ7W [DBID]
AI3-16303 [DBID]
NSC4997 [DBID]
UNII:WN018KNQ7W [DBID]
UNII-WN018KNQ7W [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.706
Molar Refractivity: 79.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.11
ACD/LogD (pH 5.5): -5.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 160 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 86.8±3.0 dyne/cm
Molar Volume: 204.6±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) =  -0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.7E-018  (Modified Grain method)
    Subcooled liquid VP: 3.18E-015 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):  1662
       log Kow used: -0.76 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.94E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.662E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.76  (KowWin est)
  Log Kaw used:  -19.547  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1383
   Biowin2 (Non-Linear Model)     :   0.0056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6247  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3151  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0546
   Biowin6 (MITI Non-Linear Model):   0.0126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2739
 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):  4.24E-013 Pa (3.18E-015 mm Hg)
  Log Koa (Koawin est  ): 18.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.08E+006 
       Octanol/air (Koa) model:  1.5E+006 
   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 =   0.6004 E-12 cm3/molecule-sec
      Half-Life =    17.816 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  94.59
      Log Koc:  1.976 

 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: -0.76 (estimated)

 Volatilization from Water:
    Henry LC:  6.94E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.619E+018  hours   (6.746E+016 days)
    Half-Life from Model Lake : 1.766E+019  hours   (7.36E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.26e-006       428          1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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