ChemSpider 2D Image | 3-[(2-Methoxy-2-oxoethyl)sulfanyl]propanoic acid | C6H10O4S

3-[(2-Methoxy-2-oxoethyl)sulfanyl]propanoic acid

  • Molecular FormulaC6H10O4S
  • Average mass178.206 Da
  • Monoisotopic mass178.029984 Da
  • ChemSpider ID14611717

More details:

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

3-[(2-Methoxy-2-oxoethyl)sulfanyl]propanoic acid [ACD/IUPAC Name]
3-[(2-Methoxy-2-oxoethyl)sulfanyl]propansäure [German] [ACD/IUPAC Name]
93274-67-0 [RN]
Acide 3-[(2-méthoxy-2-oxoéthyl)sulfanyl]propanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 3-[(2-methoxy-2-oxoethyl)thio]- [ACD/Index Name]
MFCD11646610 [MDL number]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 307.8±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 60.3±6.0 kJ/mol
Flash Point: 140.0±23.7 °C
Index of Refraction: 1.502
Molar Refractivity: 41.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.82
ACD/LogD (pH 5.5): -0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.02
ACD/LogD (pH 7.4): -2.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 89 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 139.7±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) =  0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00072  (Modified Grain method)
    Subcooled liquid VP: 0.0024 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.32e+004
       log Kow used: 0.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6791e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.811E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.21  (KowWin est)
  Log Kaw used:  -9.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9096
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3102  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2052  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8555
   Biowin6 (MITI Non-Linear Model):   0.9063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1931
 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):  0.32 Pa (0.0024 mm Hg)
  Log Koa (Koawin est  ): 9.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.37E-006 
       Octanol/air (Koa) model:  0.000526 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000339 
       Mackay model           :  0.000749 
       Octanol/air (Koa) model:  0.0404 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.5184 E-12 cm3/molecule-sec
      Half-Life =     0.737 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.841 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000544 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.680E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.774  days   
  Kb Half-Life at pH 7:      47.740  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.225E+007  hours   (1.76E+006 days)
    Half-Life from Model Lake : 4.609E+008  hours   (1.92E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000648        17.7         1000       
   Water     33.8            208          1000       
   Soil      66.1            416          1000       
   Sediment  0.0593          1.87e+003    0          
     Persistence Time: 390 hr

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