ChemSpider 2D Image | 1-(3,5-Dimethylphenyl)ethanone | C10H12O

1-(3,5-Dimethylphenyl)ethanone

  • Molecular FormulaC10H12O
  • Average mass148.202 Da
  • Monoisotopic mass148.088821 Da
  • ChemSpider ID14217

More details:

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

1-(3,5-Dimethylphenyl)ethanon [German] [ACD/IUPAC Name]
1-(3,5-Dimethylphenyl)ethanone [ACD/IUPAC Name]
1-(3,5-Diméthylphényl)éthanone [French] [ACD/IUPAC Name]
5379-16-8 [RN]
Ethanone, 1-(3,5-dimethylphenyl)- [ACD/Index Name]
[5379-16-8] [RN]
1-(3,5-dimethylphenyl)ethan-1-one
1-(dimethylphenyl)ethan-1-one
1335-42-8 [RN]
3',5'-DIMETHYL ACETOPHENONE
More...

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

ZINC02039612 [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: 238.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.5±3.0 kJ/mol
Flash Point: 93.2±13.7 °C
Index of Refraction: 1.510
Molar Refractivity: 45.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 61.47
ACD/KOC (pH 5.5): 663.64
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 61.47
ACD/KOC (pH 7.4): 663.64
Polar Surface Area: 17 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 153.5±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0782  (Modified Grain method)
    Subcooled liquid VP: 0.0786 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):  334.1
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  674.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-005  atm-m3/mole
   Group Method:   1.25E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.565E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -3.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7932
   Biowin2 (Non-Linear Model)     :   0.8328
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6995  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4746  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4970
   Biowin6 (MITI Non-Linear Model):   0.5187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6652
 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):  10.5 Pa (0.0786 mm Hg)
  Log Koa (Koawin est  ): 6.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.86E-007 
       Octanol/air (Koa) model:  2.97E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.03E-005 
       Mackay model           :  2.29E-005 
       Octanol/air (Koa) model:  2.38E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.9752 E-12 cm3/molecule-sec
      Half-Life =     1.790 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.481 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.66E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  121.2
      Log Koc:  2.083 

 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 = 0.592 (BCF = 3.904)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      58.26  hours   (2.428 days)
    Half-Life from Model Lake :      737.7  hours   (30.74 days)

 Removal In Wastewater Treatment:
    Total removal:               4.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.02  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       1.42            43           1000       
   Water     20.2            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  0.28            8.1e+003     0          
     Persistence Time: 972 hr

Click to predict properties on the Chemicalize site


Advertisement