ChemSpider 2D Image | 1-{3-[(2,4-Dichlorophenoxy)methyl]-4-methoxyphenyl}ethanone | C16H14Cl2O3

1-{3-[(2,4-Dichlorophenoxy)methyl]-4-methoxyphenyl}ethanone

  • Molecular FormulaC16H14Cl2O3
  • Average mass325.187 Da
  • Monoisotopic mass324.032013 Da
  • ChemSpider ID2082253

More details:

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

1-{3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl}ethan-1-one
1-{3-[(2,4-Dichlorophenoxy)methyl]-4-methoxyphenyl}ethanone [ACD/IUPAC Name]
1-{3-[(2,4-Dichlorophénoxy)méthyl]-4-méthoxyphényl}éthanone [French] [ACD/IUPAC Name]
1-{3-[(2,4-Dichlorphenoxy)methyl]-4-methoxyphenyl}ethanon [German] [ACD/IUPAC Name]
Ethanone, 1-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]- [ACD/Index Name]
1-[3-[(2,4-DICHLOROPHENOXY)METHYL]-4-METHOXYPHENYL]ETHANONE

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

ZINC00137769 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 468.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 183.9±27.7 °C
Index of Refraction: 1.576
Molar Refractivity: 83.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 4.80
ACD/BCF (pH 5.5): 2636.91
ACD/KOC (pH 5.5): 9781.72
ACD/LogD (pH 7.4): 4.80
ACD/BCF (pH 7.4): 2636.91
ACD/KOC (pH 7.4): 9781.72
Polar Surface Area: 36 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 253.6±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.45E-007  (Modified Grain method)
    Subcooled liquid VP: 7.77E-006 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):  0.6517
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.55924 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-009  atm-m3/mole
   Group Method:   6.74E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.922E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -7.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.037
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4985
   Biowin2 (Non-Linear Model)     :   0.1685
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9286  (months      )
   Biowin4 (Primary Survey Model) :   3.1799  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2597
   Biowin6 (MITI Non-Linear Model):   0.0397
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7434
 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):  0.00104 Pa (7.77E-006 mm Hg)
  Log Koa (Koawin est  ): 12.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0029 
       Octanol/air (Koa) model:  0.267 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0947 
       Mackay model           :  0.188 
       Octanol/air (Koa) model:  0.955 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.3447 E-12 cm3/molecule-sec
      Half-Life =     0.331 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.968 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.141 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2574
      Log Koc:  3.411 

 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 = 2.181 (BCF = 151.6)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.567E+004  hours   (652.8 days)
    Half-Life from Model Lake : 1.711E+005  hours   (7127 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       0.104           7.94         1000       
   Water     8.83            1.44e+003    1000       
   Soil      72.5            2.88e+003    1000       
   Sediment  18.5            1.3e+004     0          
     Persistence Time: 2.38e+003 hr

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