ChemSpider 2D Image | Pivalophenone | C11H14O

Pivalophenone

  • Molecular FormulaC11H14O
  • Average mass162.228 Da
  • Monoisotopic mass162.104462 Da
  • ChemSpider ID63491

More details:

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

1-Propanone, 2,2-dimethyl-1-phenyl- [ACD/Index Name]
2,2-Dimethyl-1-phenyl-1-propanon [German] [ACD/IUPAC Name]
2,2-Dimethyl-1-phenyl-1-propanone [ACD/IUPAC Name]
2,2-Diméthyl-1-phényl-1-propanone [French] [ACD/IUPAC Name]
2,2-dimethyl-1-phenylpropan-1-one
2,2-dimethylpropiophenone
213-338-0 [EINECS]
938-16-9 [RN]
MFCD00008844 [MDL number]
Phenyl tert-butyl ketone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

96BA178UNX [DBID]
280925_ALDRICH [DBID]
AI3-11505 [DBID]
CCRIS 4693 [DBID]
UNII:96BA178UNX [DBID]
UNII-96BA178UNX [DBID]
ZINC01845494 [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: 220.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.6±3.0 kJ/mol
Flash Point: 87.2±0.0 °C
Index of Refraction: 1.500
Molar Refractivity: 50.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 135.27
ACD/KOC (pH 5.5): 1167.16
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 135.27
ACD/KOC (pH 7.4): 1167.16
Polar Surface Area: 17 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 32.4±3.0 dyne/cm
Molar Volume: 170.5±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) =  3.04
    Log Kow (Exper. database match) =  3.00
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.131  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  220 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  183.3
       log Kow used: 3.00 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  500.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.526E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (exp database)
  Log Kaw used:  -3.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6213
   Biowin2 (Non-Linear Model)     :   0.5812
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6281  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4429  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4572
   Biowin6 (MITI Non-Linear Model):   0.4338
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3877
 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  ): 6.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E-007 
       Octanol/air (Koa) model:  2.61E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.66E-006 
       Mackay model           :  1.48E-005 
       Octanol/air (Koa) model:  2.09E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3687 E-12 cm3/molecule-sec
      Half-Life =     3.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    38.102 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    :  203.6
      Log Koc:  2.309 

 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 = 0.770 (BCF = 5.888)
       log Kow used: 3.00 (expkow database)

 Volatilization from Water:
    Henry LC:  2.3E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      33.72  hours   (1.405 days)
    Half-Life from Model Lake :      474.7  hours   (19.78 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.53  percent
    Total to Air:                1.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.95            76.2         1000       
   Water     18.3            900          1000       
   Soil      79.4            1.8e+003     1000       
   Sediment  0.416           8.1e+003     0          
     Persistence Time: 998 hr

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