ChemSpider 2D Image | 3-Methyldihydro-2(3H)-thiophenone | C5H8OS

3-Methyldihydro-2(3H)-thiophenone

  • Molecular FormulaC5H8OS
  • Average mass116.181 Da
  • Monoisotopic mass116.029587 Da
  • ChemSpider ID9019667

More details:

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

2(3H)-thiophenone, dihydro-3-methyl- [ACD/Index Name]
3-Methyldihydro-2(3H)-thiophenon [German] [ACD/IUPAC Name]
3-Methyldihydro-2(3H)-thiophenone [ACD/IUPAC Name]
3-Méthyldihydro-2(3H)-thiophénone [French] [ACD/IUPAC Name]
3-methyldihydrothiophen-2(3H)-one
3-Methyl-dihydro-thiophen-2-one
61540-11-2 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL287617/
MFCD28338576

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

Density: 1.1±0.1 g/cm3
Boiling Point: 203.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.0±3.0 kJ/mol
Flash Point: 82.8±12.3 °C
Index of Refraction: 1.513
Molar Refractivity: 31.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.09
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 4.32
ACD/KOC (pH 5.5): 99.19
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 4.32
ACD/KOC (pH 7.4): 99.19
Polar Surface Area: 42 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 104.7±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  184.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.787  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.394e+004
       log Kow used: 1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24654 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.85E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.630E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -2.703  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.723
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6922
   Biowin2 (Non-Linear Model)     :   0.7956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9424  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6801  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4188
   Biowin6 (MITI Non-Linear Model):   0.3857
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5559
 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):  95.5 Pa (0.716 mm Hg)
  Log Koa (Koawin est  ): 3.723
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.14E-008 
       Octanol/air (Koa) model:  1.3E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.14E-006 
       Mackay model           :  2.51E-006 
       Octanol/air (Koa) model:  1.04E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5577 E-12 cm3/molecule-sec
      Half-Life =     1.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.998 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.82E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.16
      Log Koc:  1.181 

 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 = 0.085 (BCF = 1.217)
       log Kow used: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  4.85E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      14.11  hours
    Half-Life from Model Lake :      244.3  hours   (10.18 days)

 Removal In Wastewater Treatment:
    Total removal:               4.39  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                2.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.82            30           1000       
   Water     43.8            360          1000       
   Soil      51.3            720          1000       
   Sediment  0.088           3.24e+003    0          
     Persistence Time: 297 hr

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