ChemSpider 2D Image | 2-(3,4-Dimethylphenoxy)-1-(3,4-dimethylphenyl)ethanone | C18H20O2

2-(3,4-Dimethylphenoxy)-1-(3,4-dimethylphenyl)ethanone

  • Molecular FormulaC18H20O2
  • Average mass268.350 Da
  • Monoisotopic mass268.146332 Da
  • ChemSpider ID779228

More details:

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

2-(3,4-Dimethylphenoxy)-1-(3,4-dimethylphenyl)ethanon [German] [ACD/IUPAC Name]
2-(3,4-Dimethylphenoxy)-1-(3,4-dimethylphenyl)ethanone [ACD/IUPAC Name]
2-(3,4-Diméthylphénoxy)-1-(3,4-diméthylphényl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-(3,4-dimethylphenoxy)-1-(3,4-dimethylphenyl)- [ACD/Index Name]
2-(3,4-Dimethyl-phenoxy)-1-(3,4-dimethyl-phenyl)-ethanone
692289-27-3 [RN]
AC1LHQ99
ACNXLUMKEPBRSE-UHFFFAOYSA-N
AGN-PC-0JXO3F
AKOS003266284
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/13029385 [DBID]
ZINC00466906 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 428.2±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.3±3.0 kJ/mol
    Flash Point: 186.4±18.9 °C
    Index of Refraction: 1.556
    Molar Refractivity: 81.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.05
    ACD/LogD (pH 5.5): 4.92
    ACD/BCF (pH 5.5): 3222.90
    ACD/KOC (pH 5.5): 11292.70
    ACD/LogD (pH 7.4): 4.92
    ACD/BCF (pH 7.4): 3222.90
    ACD/KOC (pH 7.4): 11292.70
    Polar Surface Area: 26 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 38.8±3.0 dyne/cm
    Molar Volume: 254.5±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) =  5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-006  (Modified Grain method)
    Subcooled liquid VP: 3.35E-005 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):  0.8167
       log Kow used: 5.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.6299 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.46E-007  atm-m3/mole
   Group Method:   3.70E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.366E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.10  (KowWin est)
  Log Kaw used:  -4.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.839
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9772
   Biowin2 (Non-Linear Model)     :   0.9645
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2261  (months      )
   Biowin4 (Primary Survey Model) :   3.2413  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4913
   Biowin6 (MITI Non-Linear Model):   0.3349
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4115
 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):  0.00447 Pa (3.35E-005 mm Hg)
  Log Koa (Koawin est  ): 9.839
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000672 
       Octanol/air (Koa) model:  0.00169 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0237 
       Mackay model           :  0.051 
       Octanol/air (Koa) model:  0.119 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.3230 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.618 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0373 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5856
      Log Koc:  3.768 

 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 = 2.390 (BCF = 245.6)
       log Kow used: 5.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.46E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2152  hours   (89.67 days)
    Half-Life from Model Lake : 2.362E+004  hours   (984 days)

 Removal In Wastewater Treatment:
    Total removal:              80.63  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.93  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.062           3.24         1000       
   Water     8.16            1.44e+003    1000       
   Soil      60.9            2.88e+003    1000       
   Sediment  30.9            1.3e+004     0          
     Persistence Time: 2.33e+003 hr

    Click to predict properties on the Chemicalize site


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