ChemSpider 2D Image | 2-Methyl-1-(5-methyl-2-thienyl)-1-propanone | C9H12OS

2-Methyl-1-(5-methyl-2-thienyl)-1-propanone

  • Molecular FormulaC9H12OS
  • Average mass168.256 Da
  • Monoisotopic mass168.060883 Da
  • ChemSpider ID2289982

More details:

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

1-Propanone, 2-methyl-1-(5-methyl-2-thienyl)- [ACD/Index Name]
2-Methyl-1-(5-methyl-2-thienyl)-1-propanon [German] [ACD/IUPAC Name]
2-Methyl-1-(5-methyl-2-thienyl)-1-propanone [ACD/IUPAC Name]
2-Méthyl-1-(5-méthyl-2-thiényl)-1-propanone [French] [ACD/IUPAC Name]
2-Methyl-1-(5-methyl-2-thienyl)propan-1-one
2-methyl-1-(5-methylthiophen-2-yl)propan-1-one
303-440-4 [EINECS]
94199-67-4 [RN]
MFCD01922926 [MDL number]
2-methyl-1-(5-methyl(2-thienyl))propan-1-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 260.3±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.8±3.0 kJ/mol
    Flash Point: 111.2±21.8 °C
    Index of Refraction: 1.521
    Molar Refractivity: 48.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.59
    ACD/LogD (pH 5.5): 2.53
    ACD/BCF (pH 5.5): 49.61
    ACD/KOC (pH 5.5): 569.27
    ACD/LogD (pH 7.4): 2.53
    ACD/BCF (pH 7.4): 49.61
    ACD/KOC (pH 7.4): 569.27
    Polar Surface Area: 45 Å2
    Polarizability: 19.3±0.5 10-24cm3
    Surface Tension: 35.3±3.0 dyne/cm
    Molar Volume: 160.1±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0234  (Modified Grain method)
    Subcooled liquid VP: 0.0345 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):  189.6
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  906.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.732E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -3.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.321
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7289
   Biowin2 (Non-Linear Model)     :   0.6778
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7300  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5142  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3374
   Biowin6 (MITI Non-Linear Model):   0.2667
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4434
 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):  4.6 Pa (0.0345 mm Hg)
  Log Koa (Koawin est  ): 6.321
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.52E-007 
       Octanol/air (Koa) model:  5.14E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.36E-005 
       Mackay model           :  5.22E-005 
       Octanol/air (Koa) model:  4.11E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.3313 E-12 cm3/molecule-sec
      Half-Life =     0.422 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.067 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.79E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  123.7
      Log Koc:  2.092 

 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 = 0.731 (BCF = 5.387)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      74.35  hours   (3.098 days)
    Half-Life from Model Lake :      919.8  hours   (38.33 days)

 Removal In Wastewater Treatment:
    Total removal:               5.83  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.15  percent
    Total to Air:                0.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.46            10.1         1000       
   Water     19.3            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  0.393           8.1e+003     0          
     Persistence Time: 990 hr

    Click to predict properties on the Chemicalize site


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