ChemSpider 2D Image | Methyl 3-(butyldisulfanyl)propanoate | C8H16O2S2

Methyl 3-(butyldisulfanyl)propanoate

  • Molecular FormulaC8H16O2S2
  • Average mass208.341 Da
  • Monoisotopic mass208.059174 Da
  • ChemSpider ID230737

More details:

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

3-(Butyldisulfanyl)propanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-(butyldisulfanyl)propanoate [ACD/IUPAC Name]
Methyl-3-(butyldisulfanyl)propanoat [German] [ACD/IUPAC Name]
Propanoic acid, 3-(butyldithio)-, methyl ester [ACD/Index Name]

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

NCIOpen2_007207 [DBID]
NSC96668 [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: 278.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.7±3.0 kJ/mol
Flash Point: 120.7±10.6 °C
Index of Refraction: 1.504
Molar Refractivity: 56.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 151.27
ACD/KOC (pH 5.5): 1264.36
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 151.27
ACD/KOC (pH 7.4): 1264.36
Polar Surface Area: 77 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 192.0±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00654  (Modified Grain method)
    Subcooled liquid VP: 0.0066 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):  51.64
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.309 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.97E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.472E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -3.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.816
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9310
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1773  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0452  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6840
   Biowin6 (MITI Non-Linear Model):   0.7584
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6610
 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):  0.88 Pa (0.0066 mm Hg)
  Log Koa (Koawin est  ): 6.816
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.41E-006 
       Octanol/air (Koa) model:  1.61E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000123 
       Mackay model           :  0.000273 
       Octanol/air (Koa) model:  0.000129 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 246.2245 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.521 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000198 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  252.8
      Log Koc:  2.403 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.080E-001  L/mol-sec
  Kb Half-Life at pH 8:      74.282  days   
  Kb Half-Life at pH 7:       2.034  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.901 (BCF = 79.67)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  8.97E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      95.69  hours   (3.987 days)
    Half-Life from Model Lake :       1165  hours   (48.54 days)

 Removal In Wastewater Treatment:
    Total removal:              11.00  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.39  percent
    Total to Air:                0.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.111           1.04         1000       
   Water     24.4            360          1000       
   Soil      74.6            720          1000       
   Sediment  0.85            3.24e+003    0          
     Persistence Time: 457 hr

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