ChemSpider 2D Image | 3-[(2,3-Dichlorophenoxy)methyl]-N-(4-fluoro-2-methylphenyl)-4-methoxybenzamide | C22H18Cl2FNO3

3-[(2,3-Dichlorophenoxy)methyl]-N-(4-fluoro-2-methylphenyl)-4-methoxybenzamide

  • Molecular FormulaC22H18Cl2FNO3
  • Average mass434.288 Da
  • Monoisotopic mass433.064789 Da
  • ChemSpider ID1393285

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

3-[(2,3-Dichlorophenoxy)methyl]-N-(4-fluoro-2-methylphenyl)-4-methoxybenzamide [ACD/IUPAC Name]
3-[(2,3-Dichlorophénoxy)méthyl]-N-(4-fluoro-2-méthylphényl)-4-méthoxybenzamide [French] [ACD/IUPAC Name]
3-[(2,3-Dichlorphenoxy)methyl]-N-(4-fluor-2-methylphenyl)-4-methoxybenzamid [German] [ACD/IUPAC Name]
Benzamide, 3-[(2,3-dichlorophenoxy)methyl]-N-(4-fluoro-2-methylphenyl)-4-methoxy- [ACD/Index Name]
{3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl}-N-(4-fluoro-2-methylphenyl)carboxamide
3-(2,3-Dichloro-phenoxymethyl)-N-(4-fluoro-2-methyl-phenyl)-4-methoxy-benzamide
438228-57-0 [RN]
AC1LX83D
AGN-PC-0K8ZF7
AKOS003790935
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41171556 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 502.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.1±3.0 kJ/mol
    Flash Point: 257.7±30.1 °C
    Index of Refraction: 1.623
    Molar Refractivity: 113.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.46
    ACD/LogD (pH 5.5): 5.94
    ACD/BCF (pH 5.5): 19101.01
    ACD/KOC (pH 5.5): 40361.48
    ACD/LogD (pH 7.4): 5.94
    ACD/BCF (pH 7.4): 19100.85
    ACD/KOC (pH 7.4): 40361.12
    Polar Surface Area: 48 Å2
    Polarizability: 44.9±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 321.4±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) =  6.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.91E-012  (Modified Grain method)
    Subcooled liquid VP: 1E-009 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):  0.01293
       log Kow used: 6.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00073881 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.170E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.04  (KowWin est)
  Log Kaw used:  -11.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.041
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1054
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1740  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1951  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0271
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4979
 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):  1.33E-007 Pa (1E-009 mm Hg)
  Log Koa (Koawin est  ): 17.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.5 
       Octanol/air (Koa) model:  2.7E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.0998 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.201 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.529E+004
      Log Koc:  4.743 

 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 = 3.953 (BCF = 8973)
       log Kow used: 6.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.001E+009  hours   (2.084E+008 days)
    Half-Life from Model Lake : 5.455E+010  hours   (2.273E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.32  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.55  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       0.000352        6.4          1000       
   Water     1.16            4.32e+003    1000       
   Soil      59.9            8.64e+003    1000       
   Sediment  38.9            3.89e+004    0          
     Persistence Time: 1.3e+004 hr

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