ChemSpider 2D Image | PB2275000 | C4H10O3S

PB2275000

  • Molecular FormulaC4H10O3S
  • Average mass138.185 Da
  • Monoisotopic mass138.035065 Da
  • ChemSpider ID12963

More details:






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

1-methylethyl methanesulfonate
213-132-0 [EINECS]
926-06-7 [RN]
Isopropyl methanesulfonate [ACD/IUPAC Name]
Isopropyl-methansulfonat [German] [ACD/IUPAC Name]
Méthanesulfonate d'isopropyle [French] [ACD/IUPAC Name]
Methanesulfonic acid, 1-methylethyl ester [ACD/Index Name]
MFCD00047802 [MDL number]
PB2275000
propan-2-yl methanesulfonate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

T0K2TXY26B [DBID]
AI3-62142 [DBID]
BRN 1750157 [DBID]
CCRIS 1103 [DBID]
HSDB 5519 [DBID]
NCGC00090722-01 [DBID]
UNII:T0K2TXY26B [DBID]
UNII-T0K2TXY26B [DBID]
ZINC02040183 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 220.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.8±3.0 kJ/mol
Flash Point: 86.9±18.7 °C
Index of Refraction: 1.422
Molar Refractivity: 31.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.31
ACD/LogD (pH 5.5): 0.31
ACD/BCF (pH 5.5): 1.01
ACD/KOC (pH 5.5): 34.97
ACD/LogD (pH 7.4): 0.31
ACD/BCF (pH 7.4): 1.01
ACD/KOC (pH 7.4): 34.97
Polar Surface Area: 52 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 32.3±3.0 dyne/cm
Molar Volume: 122.3±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) =  0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  196.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.436  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  82 @ 6 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.205e+004
       log Kow used: 0.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4857e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.10E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.523E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.25  (KowWin est)
  Log Kaw used:  -3.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6818
   Biowin2 (Non-Linear Model)     :   0.7401
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8938  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6484  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2516
   Biowin6 (MITI Non-Linear Model):   0.1817
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4315
 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):  53.1 Pa (0.398 mm Hg)
  Log Koa (Koawin est  ): 3.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.65E-008 
       Octanol/air (Koa) model:  1.5E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.04E-006 
       Mackay model           :  4.52E-006 
       Octanol/air (Koa) model:  1.2E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8286 E-12 cm3/molecule-sec
      Half-Life =     5.849 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    70.193 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.28E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.69
      Log Koc:  1.540 

 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: 0.25 (estimated)

 Volatilization from Water:
    Henry LC:  7.1E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      98.13  hours   (4.089 days)
    Half-Life from Model Lake :       1169  hours   (48.71 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.86            140          1000       
   Water     45              360          1000       
   Soil      48              720          1000       
   Sediment  0.0837          3.24e+003    0          
     Persistence Time: 357 hr




                    

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