ChemSpider 2D Image | propylsulfonic acid | C3H8O3S

propylsulfonic acid

  • Molecular FormulaC3H8O3S
  • Average mass124.159 Da
  • Monoisotopic mass124.019417 Da
  • ChemSpider ID71271

More details:

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

1-Propanesulfonic acid [ACD/Index Name] [ACD/IUPAC Name]
1-Propansulfonsäure [German] [ACD/IUPAC Name]
226-114-2 [EINECS]
28553-80-2 [RN]
5284-66-2 [RN]
Acide 1-propanesulfonique [French] [ACD/IUPAC Name]
MFCD00041889 [MDL number]
Propane-1-sulfonic acid
Propanesulfonic acid
propylsulfonic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1747491 [DBID]
04058_FLUKA [DBID]
AIDS125891 [DBID]
AIDS-125891 [DBID]
NCGC00013918 [DBID]
NCI60_041944 [DBID]
NCIStruc1_001874 [DBID]
NCIStruc2_000257 [DBID]
NSC 87882 [DBID]
NSC87882 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.456
Molar Refractivity: 26.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.83
ACD/LogD (pH 5.5): -4.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 10.4±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 96.6±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) =  -1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00266  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  7.5 deg C
    BP  (exp database):  136 @ 1 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.40 (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 :   2.22E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.346E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.40  (KowWin est)
  Log Kaw used:  -6.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7968
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1174  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8458  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4420
   Biowin6 (MITI Non-Linear Model):   0.4551
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8085
 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):  0.347 Pa (0.0026 mm Hg)
  Log Koa (Koawin est  ): 4.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.65E-006 
       Octanol/air (Koa) model:  1.08E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000312 
       Mackay model           :  0.000692 
       Octanol/air (Koa) model:  8.61E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6049 E-12 cm3/molecule-sec
      Half-Life =     4.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    49.273 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000502 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.782
      Log Koc:  0.251 

 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: -1.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.939E+004  hours   (1224 days)
    Half-Life from Model Lake : 3.207E+005  hours   (1.336E+004 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       0.488           98.5         1000       
   Water     39.6            360          1000       
   Soil      59.8            720          1000       
   Sediment  0.0725          3.24e+003    0          
     Persistence Time: 550 hr

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