ChemSpider 2D Image | sec-Butyl methansulfonate | C5H12O3S

sec-Butyl methansulfonate

  • Molecular FormulaC5H12O3S
  • Average mass152.212 Da
  • Monoisotopic mass152.050720 Da
  • ChemSpider ID128958

More details:

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

16156-54-0 [RN]
1-Methylpropyl methanesulfonate
Méthanesulfonate de sec-butyle [French] [ACD/IUPAC Name]
Methanesulfonic acid, 1-methylpropyl ester [ACD/Index Name]
sec-Butyl methanesulfonate [ACD/IUPAC Name]
sec-Butyl methansulfonate
sec-Butyl-methansulfonat [German] [ACD/IUPAC Name]
[16156-54-0] [RN]
119943-51-0 [RN]
2-Butyl methanesulfonate
More...

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

BRN 1753434 [DBID]
CCRIS 2956 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 236.8±9.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 45.4±3.0 kJ/mol
    Flash Point: 97.0±18.7 °C
    Index of Refraction: 1.428
    Molar Refractivity: 35.7±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.84
    ACD/LogD (pH 5.5): 0.95
    ACD/BCF (pH 5.5): 3.10
    ACD/KOC (pH 5.5): 78.17
    ACD/LogD (pH 7.4): 0.95
    ACD/BCF (pH 7.4): 3.10
    ACD/KOC (pH 7.4): 78.17
    Polar Surface Area: 52 Å2
    Polarizability: 14.2±0.5 10-24cm3
    Surface Tension: 32.4±3.0 dyne/cm
    Molar Volume: 138.8±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) =  0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  215.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.162  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.725e+004
       log Kow used: 0.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47523 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.43E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.881E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.74  (KowWin est)
  Log Kaw used:  -3.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6751
   Biowin2 (Non-Linear Model)     :   0.7000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8628  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6281  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2593
   Biowin6 (MITI Non-Linear Model):   0.1854
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4575
 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):  20.1 Pa (0.151 mm Hg)
  Log Koa (Koawin est  ): 4.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E-007 
       Octanol/air (Koa) model:  3.5E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.38E-006 
       Mackay model           :  1.19E-005 
       Octanol/air (Koa) model:  2.8E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.2897 E-12 cm3/molecule-sec
      Half-Life =     3.251 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    39.016 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.65E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.02
      Log Koc:  1.826 

 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: 0.74 (estimated)

 Volatilization from Water:
    Henry LC:  9.43E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      77.86  hours   (3.244 days)
    Half-Life from Model Lake :      952.8  hours   (39.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.39  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.53  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.66            78           1000       
   Water     44.1            360          1000       
   Soil      50.2            720          1000       
   Sediment  0.0848          3.24e+003    0          
     Persistence Time: 352 hr

    Click to predict properties on the Chemicalize site


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