ChemSpider 2D Image | N-(4-{[(4-Chloro-3,5-dimethylphenoxy)acetyl]amino}-2-methoxyphenyl)-2-methylpropanamide | C21H25ClN2O4

N-(4-{[(4-Chloro-3,5-dimethylphenoxy)acetyl]amino}-2-methoxyphenyl)-2-methylpropanamide

  • Molecular FormulaC21H25ClN2O4
  • Average mass404.887 Da
  • Monoisotopic mass404.150299 Da
  • ChemSpider ID1640636

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

N-(4-{[(4-Chlor-3,5-dimethylphenoxy)acetyl]amino}-2-methoxyphenyl)-2-methylpropanamid [German] [ACD/IUPAC Name]
N-(4-{[(4-Chloro-3,5-dimethylphenoxy)acetyl]amino}-2-methoxyphenyl)-2-methylpropanamide [ACD/IUPAC Name]
N-(4-{[2-(4-Chloro-3,5-diméthylphénoxy)acétyl]amino}-2-méthoxyphényl)-2-méthylpropanamide [French] [ACD/IUPAC Name]
Propanamide, N-[4-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-2-methoxyphenyl]-2-methyl- [ACD/Index Name]
637734-93-1 [RN]
AC1M3UVP
AGN-PC-0KD90Y
AKOS000462082
AP-970/42111597
MCULE-6370274359
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02841653 [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: 628.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.0±3.0 kJ/mol
    Flash Point: 334.1±31.5 °C
    Index of Refraction: 1.600
    Molar Refractivity: 111.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.83
    ACD/LogD (pH 5.5): 4.09
    ACD/BCF (pH 5.5): 758.20
    ACD/KOC (pH 5.5): 4007.50
    ACD/LogD (pH 7.4): 4.09
    ACD/BCF (pH 7.4): 758.67
    ACD/KOC (pH 7.4): 4009.99
    Polar Surface Area: 77 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 46.6±3.0 dyne/cm
    Molar Volume: 325.9±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-013  (Modified Grain method)
    Subcooled liquid VP: 6.03E-011 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):  0.8992
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.079887 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.421E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -11.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1658
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7234  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5263  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2815
   Biowin6 (MITI Non-Linear Model):   0.0335
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9452
 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):  8.04E-009 Pa (6.03E-011 mm Hg)
  Log Koa (Koawin est  ): 15.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  373 
       Octanol/air (Koa) model:  2.34E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.3143 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.049 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9108
      Log Koc:  3.959 

 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 = 2.457 (BCF = 286.7)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.23E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.647E+010  hours   (1.52E+009 days)
    Half-Life from Model Lake : 3.979E+011  hours   (1.658E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.00132         2.1          1000       
   Water     4.1             4.32e+003    1000       
   Soil      93.6            8.64e+003    1000       
   Sediment  2.29            3.89e+004    0          
     Persistence Time: 7.81e+003 hr

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