ChemSpider 2D Image | 3'-Methylpropiophenone | C10H12O

3'-Methylpropiophenone

  • Molecular FormulaC10H12O
  • Average mass148.202 Da
  • Monoisotopic mass148.088821 Da
  • ChemSpider ID93865

More details:

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

1-(3-Methylphenyl)-1-propanon [German] [ACD/IUPAC Name]
1-(3-Methylphenyl)-1-propanone [ACD/IUPAC Name]
1-(3-Méthylphényl)-1-propanone [French] [ACD/IUPAC Name]
1-(3-Methylphenyl)propan-1-one
1-(m-tolyl)propan-1-one
1-Propanone, 1-(3-methylphenyl)- [ACD/Index Name]
257-405-2 [EINECS]
3'-Methylpropiophenone
51772-30-6 [RN]
MFCD00027014 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MRV2PZ9ZV1 [DBID]
UNII:MRV2PZ9ZV1 [DBID]
UNII-MRV2PZ9ZV1 [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: 230.3±9.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 46.7±3.0 kJ/mol
    Flash Point: 98.1±8.8 °C
    Index of Refraction: 1.507
    Molar Refractivity: 45.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.66
    ACD/LogD (pH 5.5): 2.68
    ACD/BCF (pH 5.5): 63.90
    ACD/KOC (pH 5.5): 682.30
    ACD/LogD (pH 7.4): 2.68
    ACD/BCF (pH 7.4): 63.90
    ACD/KOC (pH 7.4): 682.30
    Polar Surface Area: 17 Å2
    Polarizability: 18.1±0.5 10-24cm3
    Surface Tension: 33.5±3.0 dyne/cm
    Molar Volume: 153.7±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0602  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  235 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  373.1
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  656.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-005  atm-m3/mole
   Group Method:   1.65E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.147E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -3.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7385
   Biowin2 (Non-Linear Model)     :   0.7366
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7743  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5432  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5131
   Biowin6 (MITI Non-Linear Model):   0.5787
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3629
 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):  7.63 Pa (0.0572 mm Hg)
  Log Koa (Koawin est  ): 5.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.93E-007 
       Octanol/air (Koa) model:  2.14E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.42E-005 
       Mackay model           :  3.15E-005 
       Octanol/air (Koa) model:  1.71E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5458 E-12 cm3/molecule-sec
      Half-Life =     3.017 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.198 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.28E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  144.6
      Log Koc:  2.160 

 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 = 0.548 (BCF = 3.534)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      44.44  hours   (1.852 days)
    Half-Life from Model Lake :      586.9  hours   (24.45 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.73  percent
    Total to Air:                0.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.85            72.4         1000       
   Water     25.1            360          1000       
   Soil      70.8            720          1000       
   Sediment  0.249           3.24e+003    0          
     Persistence Time: 461 hr

    Click to predict properties on the Chemicalize site


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