ChemSpider 2D Image | KI7970000 | C3H8O3S

KI7970000

  • Molecular FormulaC3H8O3S
  • Average mass124.159 Da
  • Monoisotopic mass124.019417 Da
  • ChemSpider ID15158

More details:

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

1912-28-3 [RN]
Éthanesulfonate de méthyle [French] [ACD/IUPAC Name]
ethanesulfonic acid methyl ester
Ethanesulfonic acid, methyl ester [ACD/Index Name]
KI7970000
methyl ethane-1-sulfonate
Methyl ethanesulfonate [ACD/IUPAC Name]
Methyl-ethansulfonat [German] [ACD/IUPAC Name]
MFCD01728625
4-04-00-00033 [Beilstein]
More...

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

1747452 [DBID]
BRN 1747452 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 214.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.2±3.0 kJ/mol
Flash Point: 83.5±18.7 °C
Index of Refraction: 1.416
Molar Refractivity: 26.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.03
ACD/LogD (pH 5.5): -0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.96
ACD/LogD (pH 7.4): -0.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.96
Polar Surface Area: 52 Å2
Polarizability: 10.5±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 105.5±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) =  -0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  188.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.649  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.345e+005
       log Kow used: -0.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.743e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.35E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.883E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.17  (KowWin est)
  Log Kaw used:  -3.660  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.490
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6884
   Biowin2 (Non-Linear Model)     :   0.7766
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9248  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6686  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3930
   Biowin6 (MITI Non-Linear Model):   0.3566
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7029
 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):  78.8 Pa (0.591 mm Hg)
  Log Koa (Koawin est  ): 3.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.81E-008 
       Octanol/air (Koa) model:  7.59E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.38E-006 
       Mackay model           :  3.05E-006 
       Octanol/air (Koa) model:  6.07E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1965 E-12 cm3/molecule-sec
      Half-Life =     8.940 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   107.275 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.21E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.17
      Log Koc:  1.383 

 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: -0.17 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      123.1  hours   (5.128 days)
    Half-Life from Model Lake :       1436  hours   (59.84 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.39            215          1000       
   Water     45.1            360          1000       
   Soil      47.4            720          1000       
   Sediment  0.083           3.24e+003    0          
     Persistence Time: 363 hr

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