ChemSpider 2D Image | eprodisate | C3H8O6S2

eprodisate

  • Molecular FormulaC3H8O6S2
  • Average mass204.222 Da
  • Monoisotopic mass203.976227 Da
  • ChemSpider ID379112

More details:

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

1,3-Propandisulfonsäure [German] [ACD/IUPAC Name]
1,3-Propanedisulfonic acid [ACD/Index Name] [ACD/IUPAC Name]
21668-77-9 [RN]
6QFP76V7S7
Acide 1,3-propanedisulfonique [French] [ACD/IUPAC Name]
eprodisate [INN]
éprodisate [French] [INN]
eprodisato [Spanish] [INN]
eprodisatum [Latin] [INN]
MFCD00191482 [MDL number]
More...

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

8630 [DBID]
NSC240395 [DBID]
P8454_SIGMA [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: 1.549
Molar Refractivity: 36.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -3.47
ACD/LogD (pH 5.5): -8.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 126 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 86.7±3.0 dyne/cm
Molar Volume: 115.1±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) =  -2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-009  (Modified Grain method)
    Subcooled liquid VP: 5.28E-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: -2.40 (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 :   3.79E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.040E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.40  (KowWin est)
  Log Kaw used:  -12.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8671
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1331  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9074  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2529
   Biowin6 (MITI Non-Linear Model):   0.1109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9141
 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):  7.04E-006 Pa (5.28E-008 mm Hg)
  Log Koa (Koawin est  ): 10.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.426 
       Octanol/air (Koa) model:  0.00631 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.939 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  0.335 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.9907 E-12 cm3/molecule-sec
      Half-Life =     2.680 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.163 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.38
      Log Koc:  1.126 

 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: -2.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.208E+011  hours   (9.198E+009 days)
    Half-Life from Model Lake : 2.408E+012  hours   (1.003E+011 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       1.76e-006       64.3         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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