ChemSpider 2D Image | Methionyl butyrate | C8H16O2S

Methionyl butyrate

  • Molecular FormulaC8H16O2S
  • Average mass176.276 Da
  • Monoisotopic mass176.087097 Da
  • ChemSpider ID77129

More details:






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

16630-60-7 [RN]
240-680-8 [EINECS]
3-(Methylsulfanyl)propyl butyrate [ACD/IUPAC Name]
3-(Methylsulfanyl)propylbutyrat [German] [ACD/IUPAC Name]
3-(Methylthio)propyl butanoate
3VO3S1 [WLN]
Butanoic acid, 3-(methylthio)propyl ester [ACD/Index Name]
Butyrate de 3-(méthylsulfanyl)propyle [French] [ACD/IUPAC Name]
Methionyl butyrate
16941-92-7 [RN]
More...

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

V3QG29SI0P [DBID]
UNII:V3QG29SI0P [DBID]
UNII-V3QG29SI0P [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 244.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.1±3.0 kJ/mol
Flash Point: 102.3±10.6 °C
Index of Refraction: 1.461
Molar Refractivity: 48.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 76.13
ACD/KOC (pH 5.5): 773.46
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 76.13
ACD/KOC (pH 7.4): 773.46
Polar Surface Area: 52 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 178.0±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  227.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0905  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  488.3
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  440.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.81E-006  atm-m3/mole
   Group Method:   2.08E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.299E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -3.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.044
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8378
   Biowin2 (Non-Linear Model)     :   0.9899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9498  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8224  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7794
   Biowin6 (MITI Non-Linear Model):   0.8879
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9787
 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):  11.3 Pa (0.085 mm Hg)
  Log Koa (Koawin est  ): 6.044
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.65E-007 
       Octanol/air (Koa) model:  2.72E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.56E-006 
       Mackay model           :  2.12E-005 
       Octanol/air (Koa) model:  2.17E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.6450 E-12 cm3/molecule-sec
      Half-Life =     0.643 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.711 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.54E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  137.1
      Log Koc:  2.137 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.317E-002  L/mol-sec
  Kb Half-Life at pH 8:     150.863  days   
  Kb Half-Life at pH 7:       4.130  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.167 (BCF = 14.67)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      375.1  hours   (15.63 days)
    Half-Life from Model Lake :       4203  hours   (175.1 days)

 Removal In Wastewater Treatment:
    Total removal:               3.00  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.34            15.4         1000       
   Water     27.6            360          1000       
   Soil      70.9            720          1000       
   Sediment  0.169           3.24e+003    0          
     Persistence Time: 449 hr




                    

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