ChemSpider 2D Image | MFCD00221987 | C16H10O10S

MFCD00221987

  • Molecular FormulaC16H10O10S
  • Average mass394.310 Da
  • Monoisotopic mass393.999481 Da
  • ChemSpider ID346601

More details:

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

1,2-Benzenedicarboxylic acid, 4,4'-sulfonylbis- [ACD/Index Name]
4,4'-Sulfonyldiphthalic acid [ACD/IUPAC Name]
4,4'-Sulfonyldiphthalsäure [German] [ACD/IUPAC Name]
Acide 4,4'-sulfonyldiphtalique [French] [ACD/IUPAC Name]
MFCD00221987
10595-31-0 [RN]
3,3',4,4'-Diphenylsulfonetetracarboxylic acid
4,4/'-Sulfonylbis(phthalic acid)
4,4'-Sulfonylbis(phthalic acid)

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

AIDS032736 [DBID]
AIDS-032736 [DBID]
BAS 00100761 [DBID]
CBDivE_003000 [DBID]
NSC689437 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 769.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.5±3.0 kJ/mol
Flash Point: 419.0±32.9 °C
Index of Refraction: 1.672
Molar Refractivity: 85.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 1.29
ACD/LogD (pH 5.5): -3.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 192 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 88.5±3.0 dyne/cm
Molar Volume: 227.9±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):  682.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.42E-016  (Modified Grain method)
    Subcooled liquid VP: 4.88E-013 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):  741.3
       log Kow used: 0.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1848.1 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 :   4.09E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.094E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.76  (KowWin est)
  Log Kaw used:  -23.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2673
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6793  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3098  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0963
   Biowin6 (MITI Non-Linear Model):   0.8379
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3258
 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):  6.51E-011 Pa (4.88E-013 mm Hg)
  Log Koa (Koawin est  ): 24.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.61E+004 
       Octanol/air (Koa) model:  8.45E+011 
   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 =   2.1642 E-12 cm3/molecule-sec
      Half-Life =     4.942 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    59.306 Hrs
   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    :  3.192E+004
      Log Koc:  4.504 

 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:  4.09E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.843E+022  hours   (1.184E+021 days)
    Half-Life from Model Lake : 3.101E+023  hours   (1.292E+022 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       2.22e-012       119          1000       
   Water     42.9            900          1000       
   Soil      57.1            1.8e+003     1000       
   Sediment  0.087           8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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