ChemSpider 2D Image | VETIKON | C12H16O

VETIKON

  • Molecular FormulaC12H16O
  • Average mass176.255 Da
  • Monoisotopic mass176.120117 Da
  • ChemSpider ID73906

More details:






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

231-007-9 [EINECS]
2-Pentanone, 4-methyl-4-phenyl- [ACD/Index Name]
4-Methyl-4-phenyl-2-pentanon [German] [ACD/IUPAC Name]
4-Methyl-4-phenyl-2-pentanone [ACD/IUPAC Name]
4-Méthyl-4-phényl-2-pentanone [French] [ACD/IUPAC Name]
4-methyl-4-phenylpentan-2-one
4-Phenyl-4-methylpentan-2-one
7403-42-1 [RN]
Methyl 2-methyl-2-phenylpropyl ketone
MFCD00089461 [MDL number]
More...

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

AI3-24796 [DBID]
NSC 200696 [DBID]
NSC 54368 [DBID]
NSC200696 [DBID]
NSC54368 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 252.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.9±3.0 kJ/mol
Flash Point: 93.6±7.3 °C
Index of Refraction: 1.491
Molar Refractivity: 53.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 89.71
ACD/KOC (pH 5.5): 869.86
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 89.71
ACD/KOC (pH 7.4): 869.86
Polar Surface Area: 17 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 31.1±3.0 dyne/cm
Molar Volume: 186.3±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  246.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0279  (Modified Grain method)
    Subcooled liquid VP: 0.0312 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):  217.7
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  179.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.36E-006  atm-m3/mole
   Group Method:   1.54E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.972E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -3.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6146
   Biowin2 (Non-Linear Model)     :   0.5321
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5971  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4227  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4649
   Biowin6 (MITI Non-Linear Model):   0.4398
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3617
 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):  4.16 Pa (0.0312 mm Hg)
  Log Koa (Koawin est  ): 6.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.21E-007 
       Octanol/air (Koa) model:  4.44E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.6E-005 
       Mackay model           :  5.77E-005 
       Octanol/air (Koa) model:  3.55E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5939 E-12 cm3/molecule-sec
      Half-Life =     1.912 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.945 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.19E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  378.1
      Log Koc:  2.578 

 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 = 1.483 (BCF = 30.41)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      506.1  hours   (21.09 days)
    Half-Life from Model Lake :       5632  hours   (234.7 days)

 Removal In Wastewater Treatment:
    Total removal:               4.62  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.2             45.9         1000       
   Water     19.8            900          1000       
   Soil      78.7            1.8e+003     1000       
   Sediment  0.318           8.1e+003     0          
     Persistence Time: 1.05e+003 hr




                    

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