ChemSpider 2D Image | 2-mercapto-3-pentanone | C5H10OS

2-mercapto-3-pentanone

  • Molecular FormulaC5H10OS
  • Average mass118.197 Da
  • Monoisotopic mass118.045235 Da
  • ChemSpider ID461501

More details:






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

17042-24-9 [RN]
2-mercapto-3-pentanone
2-Sulfanyl-3-pentanon [German] [ACD/IUPAC Name]
2-Sulfanyl-3-pentanone [ACD/IUPAC Name]
2-Sulfanyl-3-pentanone [French] [ACD/IUPAC Name]
2-sulfanylpentan-3-one
3-Pentanone, 2-mercapto
3-Pentanone, 2-mercapto- [ACD/Index Name]
[17042-24-9]
2-mercapto-pentan-3-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.0±0.1 g/cm3
Boiling Point: 157.5±23.0 °C at 760 mmHg
Vapour Pressure: 2.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.4±3.0 kJ/mol
Flash Point: 49.1±22.6 °C
Index of Refraction: 1.452
Molar Refractivity: 33.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 5.07
ACD/KOC (pH 5.5): 111.23
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 4.49
ACD/KOC (pH 7.4): 98.35
Polar Surface Area: 56 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 29.3±3.0 dyne/cm
Molar Volume: 122.6±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) =  0.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  160.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -37.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.026e+004
       log Kow used: 0.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19196 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.254E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.62  (KowWin est)
  Log Kaw used:  -3.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.517
      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)    :   0.4778
   Biowin6 (MITI Non-Linear Model):   0.5782
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1452
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  296 Pa (2.22 mm Hg)
  Log Koa (Koawin est  ): 4.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E-008 
       Octanol/air (Koa) model:  8.07E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.66E-007 
       Mackay model           :  8.11E-007 
       Octanol/air (Koa) model:  6.46E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.6103 E-12 cm3/molecule-sec
      Half-Life =     0.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.814 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.88E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.67
      Log Koc:  1.067 

 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: 0.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      206.4  hours   (8.601 days)
    Half-Life from Model Lake :       2343  hours   (97.63 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.811           5.63         1000       
   Water     46.4            360          1000       
   Soil      52.7            720          1000       
   Sediment  0.0883          3.24e+003    0          
     Persistence Time: 340 hr




                    

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