ChemSpider 2D Image | 1,4-Butanedisulfonic acid | C4H10O6S2

1,4-Butanedisulfonic acid

  • Molecular FormulaC4H10O6S2
  • Average mass218.249 Da
  • Monoisotopic mass217.991882 Da
  • ChemSpider ID106351

More details:

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

1,4-Butandisulfonsäure [German] [ACD/IUPAC Name]
1,4-Butanedisulfonic acid [ACD/Index Name] [ACD/IUPAC Name]
27665-39-0 [RN]
Acide 1,4-butanedisulfonique [French] [ACD/IUPAC Name]
MFCD09839759 [MDL number]
WSQ4SWQ [WLN]
"BUTANE-1,4-DISULFONIC ACID"
"BUTANE-1,4-DISULFONIC ACID"|"BUTANE-1,4-DISULFONIC ACID"
[27665-39-0] [RN]
[55-98-1] [RN]
More...

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

AIDS156170 [DBID]
AIDS-156170 [DBID]
EK1750000 [DBID]
MFCD00007562 [DBID]
NSC240399 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.539
    Molar Refractivity: 41.3±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -3.17
    ACD/LogD (pH 5.5): -8.22
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -8.23
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 126 Å2
    Polarizability: 16.4±0.5 10-24cm3
    Surface Tension: 77.9±3.0 dyne/cm
    Molar Volume: 131.6±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) =  -1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.47E-010  (Modified Grain method)
    Subcooled liquid VP: 2.33E-008 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):  1e+006
       log Kow used: -1.91 (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 :   5.04E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.719E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.91  (KowWin est)
  Log Kaw used:  -12.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.776
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8604
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1021  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8871  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2605
   Biowin6 (MITI Non-Linear Model):   0.1134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9400
 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):  3.11E-006 Pa (2.33E-008 mm Hg)
  Log Koa (Koawin est  ): 10.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  0.0147 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.54 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4037 E-12 cm3/molecule-sec
      Half-Life =     1.979 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.752 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.67
      Log Koc:  1.392 

 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: -1.91 (estimated)

 Volatilization from Water:
    Henry LC:  5.04E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.716E+011  hours   (7.151E+009 days)
    Half-Life from Model Lake : 1.872E+012  hours   (7.801E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       5.27e-006       47.5         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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