ChemSpider 2D Image | 2-(4-{[(3-Chlorophenyl)amino]methyl}-2-methoxyphenoxy)-N-(2-methyl-2-propanyl)acetamide | C20H25ClN2O3

2-(4-{[(3-Chlorophenyl)amino]methyl}-2-methoxyphenoxy)-N-(2-methyl-2-propanyl)acetamide

  • Molecular FormulaC20H25ClN2O3
  • Average mass376.877 Da
  • Monoisotopic mass376.155365 Da
  • ChemSpider ID878071

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

2-(4-{[(3-Chlorophenyl)amino]methyl}-2-methoxyphenoxy)-N-(2-methyl-2-propanyl)acetamide [ACD/IUPAC Name]
2-(4-{[(3-Chlorophényl)amino]méthyl}-2-méthoxyphénoxy)-N-(2-méthyl-2-propanyl)acétamide [French] [ACD/IUPAC Name]
2-(4-{[(3-Chlorphenyl)amino]methyl}-2-methoxyphenoxy)-N-(2-methyl-2-propanyl)acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-[4-[[(3-chlorophenyl)amino]methyl]-2-methoxyphenoxy]-N-(1,1-dimethylethyl)- [ACD/Index Name]
701221-85-4 [RN]
AC1LKF7S
AGN-PC-0JZFKF
AKOS001477664
GLJOPPJUWZRBOS-UHFFFAOYSA-N
MCULE-2833764435
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/41990306 [DBID]
ZINC00679406 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 569.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.4±3.0 kJ/mol
    Flash Point: 298.2±30.1 °C
    Index of Refraction: 1.577
    Molar Refractivity: 105.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 4.36
    ACD/BCF (pH 5.5): 1204.39
    ACD/KOC (pH 5.5): 5579.59
    ACD/LogD (pH 7.4): 4.36
    ACD/BCF (pH 7.4): 1206.43
    ACD/KOC (pH 7.4): 5589.01
    Polar Surface Area: 60 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 43.0±3.0 dyne/cm
    Molar Volume: 318.1±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-010  (Modified Grain method)
    Subcooled liquid VP: 1.32E-008 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):  3.301
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2082 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.83E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.698E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -12.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4420
   Biowin2 (Non-Linear Model)     :   0.3098
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6422  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2365  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0770
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3577
 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):  1.76E-006 Pa (1.32E-008 mm Hg)
  Log Koa (Koawin est  ): 16.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7 
       Octanol/air (Koa) model:  5.43E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.0200 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.337 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.051E+004
      Log Koc:  4.022 

 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 = 2.104 (BCF = 127)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.83E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.353E+011  hours   (9.805E+009 days)
    Half-Life from Model Lake : 2.567E+012  hours   (1.07E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       8.33e-007       2.67         1000       
   Water     4.53            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.728           3.89e+004    0          
     Persistence Time: 7.76e+003 hr

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