ChemSpider 2D Image | METHYL 3-MERCAPTOBUTANOATE | C5H10O2S

METHYL 3-MERCAPTOBUTANOATE

  • Molecular FormulaC5H10O2S
  • Average mass134.197 Da
  • Monoisotopic mass134.040146 Da
  • ChemSpider ID8074493

More details:






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

3-Sulfanylbutanoate de méthyle [French] [ACD/IUPAC Name]
54051-19-3 [RN]
Butanoic acid, 3-mercapto-, methyl ester [ACD/Index Name]
METHYL 3-MERCAPTOBUTANOATE
Methyl 3-sulfanylbutanoate [ACD/IUPAC Name]
Methyl-3-sulfanylbutanoat [German] [ACD/IUPAC Name]
METHYL3-MERCAPTOBUTANOATE
MFCD03005234

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

8ID1LZZ5ZR [DBID]
UNII:8ID1LZZ5ZR [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 172.3±23.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.9±3.0 kJ/mol
Flash Point: 58.3±10.5 °C
Index of Refraction: 1.453
Molar Refractivity: 34.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 8.13
ACD/KOC (pH 5.5): 155.91
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 8.04
ACD/KOC (pH 7.4): 154.30
Polar Surface Area: 65 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 31.3±3.0 dyne/cm
Molar Volume: 129.0±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  167.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -39.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7947
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7201.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.977E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -3.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.577
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8578
   Biowin2 (Non-Linear Model)     :   0.9944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0428  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8831  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6562
   Biowin6 (MITI Non-Linear Model):   0.8125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7089
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  217 Pa (1.63 mm Hg)
  Log Koa (Koawin est  ): 4.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38E-008 
       Octanol/air (Koa) model:  9.27E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.99E-007 
       Mackay model           :  1.1E-006 
       Octanol/air (Koa) model:  7.41E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.8534 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.475 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.01E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.31
      Log Koc:  1.263 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.784E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.231  years  
  Kb Half-Life at pH 7:      12.311  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.244 (BCF = 1.752)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      62.84  hours   (2.618 days)
    Half-Life from Model Lake :      782.6  hours   (32.61 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.749           4.95         1000       
   Water     42.1            360          1000       
   Soil      57.1            720          1000       
   Sediment  0.0894          3.24e+003    0          
     Persistence Time: 344 hr




                    

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