ChemSpider 2D Image | Isobutyrophenone | C10H12O

Isobutyrophenone

  • Molecular FormulaC10H12O
  • Average mass148.202 Da
  • Monoisotopic mass148.088821 Da
  • ChemSpider ID62359

More details:

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

1-Propanone, 2-methyl-1-phenyl- [ACD/Index Name]
210-275-0 [EINECS]
2-Methyl-1-phenyl-1-propanon [German] [ACD/IUPAC Name]
2-Methyl-1-phenyl-1-propanone [ACD/IUPAC Name]
2-Méthyl-1-phényl-1-propanone [French] [ACD/IUPAC Name]
2-methyl-1-phenylpropan-1-one
611-70-1 [RN]
DIMETHYLACETOPHENONE
Isobutyrophenone
Isobutyrylbenzene
More...

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

774499 [DBID]
8L53972NTZ [DBID]
MFCD00008917 [DBID]
130362_ALDRICH [DBID]
59730_FLUKA [DBID]
AI3-11204 [DBID]
NSC 6552 [DBID]
NSC6552 [DBID]
UNII:8L53972NTZ [DBID]
ZINC01693601 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar B24628
      36/37/38 Alfa Aesar B24628
      H315-H319-H335 Alfa Aesar B24628
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B24628
      Warning Alfa Aesar B24628
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B24628
  • Gas Chromatography

    • Retention Index (Kovats):

      1164 (estimated with error: 57) NIST Spectra mainlib_134109, replib_156046, replib_233844, replib_164908

    • Retention Index (Normal Alkane):

      1185 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 611701; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1174 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 611701; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri
      1685 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 611701; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 221.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.7±3.0 kJ/mol
Flash Point: 84.4±0.0 °C
Index of Refraction: 1.501
Molar Refractivity: 45.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 59.91
ACD/KOC (pH 5.5): 651.54
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 59.91
ACD/KOC (pH 7.4): 651.54
Polar Surface Area: 17 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 32.8±3.0 dyne/cm
Molar Volume: 154.4±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) =  2.58
    Log Kow (Exper. database match) =  2.73
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  217.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.131  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -1.3 deg C
    BP  (exp database):  220 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  360.2
       log Kow used: 2.73 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1071.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-005  atm-m3/mole
   Group Method:   3.38E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.092E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (exp database)
  Log Kaw used:  -3.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.880
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8119
   Biowin2 (Non-Linear Model)     :   0.9047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8712  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6166  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3802
   Biowin6 (MITI Non-Linear Model):   0.4062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1398
 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):  16.3 Pa (0.122 mm Hg)
  Log Koa (Koawin est  ): 5.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E-007 
       Octanol/air (Koa) model:  1.86E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.66E-006 
       Mackay model           :  1.48E-005 
       Octanol/air (Koa) model:  1.49E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2933 E-12 cm3/molecule-sec
      Half-Life =     2.491 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.896 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.07E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  140.9
      Log Koc:  2.149 

 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 = 0.562 (BCF = 3.648)
       log Kow used: 2.73 (expkow database)

 Volatilization from Water:
    Henry LC:  3.38E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      22.33  hours
    Half-Life from Model Lake :      345.7  hours   (14.4 days)

 Removal In Wastewater Treatment:
    Total removal:               5.67  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.80  percent
    Total to Air:                1.77  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.79            59.8         1000       
   Water     24.4            360          1000       
   Soil      71.5            720          1000       
   Sediment  0.251           3.24e+003    0          
     Persistence Time: 450 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.58
    Log Kow (Exper. database match) =  2.73
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  217.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.131  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -1.3 deg C
    BP  (exp database):  220 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  360.2
       log Kow used: 2.73 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1071.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-005  atm-m3/mole
   Group Method:   3.38E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.092E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (exp database)
  Log Kaw used:  -3.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.880
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8119
   Biowin2 (Non-Linear Model)     :   0.9047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8712  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6166  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3802
   Biowin6 (MITI Non-Linear Model):   0.4062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1398
 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):  16.3 Pa (0.122 mm Hg)
  Log Koa (Koawin est  ): 5.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E-007 
       Octanol/air (Koa) model:  1.86E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.66E-006 
       Mackay model           :  1.48E-005 
       Octanol/air (Koa) model:  1.49E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2933 E-12 cm3/molecule-sec
      Half-Life =     2.491 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.896 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.07E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  140.9
      Log Koc:  2.149 

 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 = 0.562 (BCF = 3.648)
       log Kow used: 2.73 (expkow database)

 Volatilization from Water:
    Henry LC:  3.38E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      22.33  hours
    Half-Life from Model Lake :      345.7  hours   (14.4 days)

 Removal In Wastewater Treatment:
    Total removal:               5.67  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.80  percent
    Total to Air:                1.77  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.79            59.8         1000       
   Water     24.4            360          1000       
   Soil      71.5            720          1000       
   Sediment  0.251           3.24e+003    0          
     Persistence Time: 450 hr

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