ChemSpider 2D Image | Acetomesitylene | C11H14O

Acetomesitylene

  • Molecular FormulaC11H14O
  • Average mass162.228 Da
  • Monoisotopic mass162.104462 Da
  • ChemSpider ID14711

More details:






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

1,3,5-Trimethyl-2-acetylbenzene
1667-01-2 [RN]
1-Mesitylethanon [German] [ACD/IUPAC Name]
1-Mesitylethanone [ACD/IUPAC Name]
1-Mésityléthanone [French] [ACD/IUPAC Name]
2,4,6-trimethylacetophenone
2',4',6'-TRIMETHYLACETOPHENONE
216-783-9 [EINECS]
2′,4′,6′-trimethylacetophenone
2-Acetylmesitylene
More...

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

MFCD00008735 [DBID]
92220_ALDRICH [DBID]
AI3-11164 [DBID]
CCRIS 4693 [DBID]
NCIOpen2_000113 [DBID]
NSC 65636 [DBID]
NSC139128 [DBID]
NSC65636 [DBID]
ZINC01081287 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 250.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.7±3.0 kJ/mol
Flash Point: 99.0±13.7 °C
Index of Refraction: 1.510
Molar Refractivity: 50.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 221.84
ACD/KOC (pH 5.5): 1663.03
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 221.84
ACD/KOC (pH 7.4): 1663.03
Polar Surface Area: 17 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 169.8±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  246.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0293  (Modified Grain method)
    BP  (exp database):  241 deg C
    Subcooled liquid VP: 0.0422 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):  98.55
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  220.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-005  atm-m3/mole
   Group Method:   1.34E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.346E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -3.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8412
   Biowin2 (Non-Linear Model)     :   0.8790
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5936  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3859  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4885
   Biowin6 (MITI Non-Linear Model):   0.4643
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9416
 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):  5.63 Pa (0.0422 mm Hg)
  Log Koa (Koawin est  ): 6.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.33E-007 
       Octanol/air (Koa) model:  9.51E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.93E-005 
       Mackay model           :  4.27E-005 
       Octanol/air (Koa) model:  7.6E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.1342 E-12 cm3/molecule-sec
      Half-Life =     0.333 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.994 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.1E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  204.5
      Log Koc:  2.311 

 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 = 1.013 (BCF = 10.3)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      56.95  hours   (2.373 days)
    Half-Life from Model Lake :      728.1  hours   (30.34 days)

 Removal In Wastewater Treatment:
    Total removal:              10.19  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.35  percent
    Total to Air:                0.68  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.362           7.99         1000       
   Water     17.7            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  0.839           8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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