ChemSpider 2D Image | 4-Methylthio-2-butanone | C5H10OS

4-Methylthio-2-butanone

  • Molecular FormulaC5H10OS
  • Average mass118.197 Da
  • Monoisotopic mass118.045235 Da
  • ChemSpider ID55783

More details:

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

251-810-8 [EINECS]
2-Butanone, 4-(methylthio)- [ACD/Index Name]
34047-39-7 [RN]
4-(Methylsulfanyl)-2-butanon [German] [ACD/IUPAC Name]
4-(Methylsulfanyl)-2-butanone [ACD/IUPAC Name]
4-(Méthylsulfanyl)-2-butanone [French] [ACD/IUPAC Name]
4-(Methylsulfanyl)butan-2-one
4-(Methylthio)-2-Butanone
4-Methylthio-2-butanone
MFCD00040029 [MDL number]
More...

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

3375 [DBID]
5703W1O1AB [DBID]
FEMA No. 3375 [DBID]
UNII:5703W1O1AB [DBID]
UNII-5703W1O1AB [DBID]
W337501_ALDRICH [DBID]
ZINC01850546 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 185.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.2±3.0 kJ/mol
Flash Point: 72.2±0.0 °C
Index of Refraction: 1.457
Molar Refractivity: 33.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.71
ACD/LogD (pH 5.5): 1.00
ACD/BCF (pH 5.5): 3.41
ACD/KOC (pH 5.5): 83.78
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 3.41
ACD/KOC (pH 7.4): 83.78
Polar Surface Area: 42 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 30.4±3.0 dyne/cm
Molar Volume: 122.2±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) =  0.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  160.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -31.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.194e+004
       log Kow used: 0.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36529 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.02E-007  atm-m3/mole
   Group Method:   2.62E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.276E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.34  (KowWin est)
  Log Kaw used:  -4.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6981
   Biowin2 (Non-Linear Model)     :   0.7063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9155  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6550  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5779
   Biowin6 (MITI Non-Linear Model):   0.6995
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3370
 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):  295 Pa (2.21 mm Hg)
  Log Koa (Koawin est  ): 4.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E-008 
       Octanol/air (Koa) model:  1.87E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.68E-007 
       Mackay model           :  8.14E-007 
       Octanol/air (Koa) model:  1.5E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.1367 E-12 cm3/molecule-sec
      Half-Life =     0.333 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.994 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.91E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.02
      Log Koc:  1.115 

 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: 0.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2431  hours   (101.3 days)
    Half-Life from Model Lake : 2.661E+004  hours   (1109 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.918           7.99         1000       
   Water     45.8            360          1000       
   Soil      53.2            720          1000       
   Sediment  0.0855          3.24e+003    0          
     Persistence Time: 365 hr

Click to predict properties on the Chemicalize site


Advertisement