ChemSpider 2D Image | 1-Anthraquinonesulfonic acid | C14H8O5S

1-Anthraquinonesulfonic acid

  • Molecular FormulaC14H8O5S
  • Average mass288.275 Da
  • Monoisotopic mass288.009247 Da
  • ChemSpider ID6457

More details:

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

1-Anthracenesulfonic acid, 9,10-dihydro-9,10-dioxo- [ACD/Index Name]
1-Anthraquinonesulfonic acid
201-427-7 [EINECS]
82-49-5 [RN]
9,10-Dihydro-9,10-dioxo-1-anthracenesulfonic acid
9,10-Dioxo-9,10-dihydro-1-anthracenesulfonic acid [ACD/IUPAC Name]
9,10-Dioxo-9,10-dihydro-1-anthracensulfonsäure [German] [ACD/IUPAC Name]
9,10-Dioxo-9,10-dihydroanthracene-1-sulfonic acid
Acide 9,10-dioxo-9,10-dihydro-1-anthracènesulfonique [French] [ACD/IUPAC Name]
[82-49-5] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9FW580K11J [DBID]
AIDS018322 [DBID]
AIDS-018322 [DBID]
NSC7575 [DBID]
UNII:9FW580K11J [DBID]
UNII-9FW580K11J [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.687
    Molar Refractivity: 69.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.64
    ACD/LogD (pH 5.5): -2.54
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.54
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 97 Å2
    Polarizability: 27.5±0.5 10-24cm3
    Surface Tension: 72.0±3.0 dyne/cm
    Molar Volume: 181.8±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) =  0.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-012  (Modified Grain method)
    Subcooled liquid VP: 2.18E-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):  772.6
       log Kow used: 0.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8261 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 :   1.48E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.114E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.19  (KowWin est)
  Log Kaw used:  -13.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4002
   Biowin2 (Non-Linear Model)     :   0.0466
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6594  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4090  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1696
   Biowin6 (MITI Non-Linear Model):   0.0685
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9925
 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):  2.91E-008 Pa (2.18E-010 mm Hg)
  Log Koa (Koawin est  ): 13.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  103 
       Octanol/air (Koa) model:  6.28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0494 E-12 cm3/molecule-sec
      Half-Life =    10.193 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    :  13.53
      Log Koc:  1.131 

 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: 0.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.717E+011  hours   (2.799E+010 days)
    Half-Life from Model Lake : 7.327E+012  hours   (3.053E+011 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       0.000116        245          1000       
   Water     45.4            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 986 hr

    Click to predict properties on the Chemicalize site


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