ChemSpider 2D Image | N-(4-Chloro-2,5-dimethoxyphenyl)-3-[(2-ethylbutanoyl)amino]benzamide | C21H25ClN2O4

N-(4-Chloro-2,5-dimethoxyphenyl)-3-[(2-ethylbutanoyl)amino]benzamide

  • Molecular FormulaC21H25ClN2O4
  • Average mass404.887 Da
  • Monoisotopic mass404.150299 Da
  • ChemSpider ID1042609

More details:

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

Benzamide, N-(4-chloro-2,5-dimethoxyphenyl)-3-[(2-ethyl-1-oxobutyl)amino]- [ACD/Index Name]
N-(4-Chlor-2,5-dimethoxyphenyl)-3-[(2-ethylbutanoyl)amino]benzamid [German] [ACD/IUPAC Name]
N-(4-Chloro-2,5-dimethoxyphenyl)-3-[(2-ethylbutanoyl)amino]benzamide [ACD/IUPAC Name]
N-(4-Chloro-2,5-diméthoxyphényl)-3-[(2-éthylbutanoyl)amino]benzamide [French] [ACD/IUPAC Name]
710987-28-3 [RN]
MFCD05996683
N-(4-chloro-2,5-dimethoxyphenyl)-3-(2-ethylbutanoylamino)benzamide
N-(4-Chloro-2,5-dimethoxy-phenyl)-3-(2-ethyl-butyrylamino)-benzamide
N-{3-[N-(4-chloro-2,5-dimethoxyphenyl)carbamoyl]phenyl}-2-ethylbutanamide

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

ZINC01049043 [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: 529.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.4±3.0 kJ/mol
    Flash Point: 273.8±30.1 °C
    Index of Refraction: 1.598
    Molar Refractivity: 111.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.85
    ACD/LogD (pH 5.5): 4.31
    ACD/BCF (pH 5.5): 1104.38
    ACD/KOC (pH 5.5): 5246.42
    ACD/LogD (pH 7.4): 4.31
    ACD/BCF (pH 7.4): 1104.28
    ACD/KOC (pH 7.4): 5245.97
    Polar Surface Area: 77 Å2
    Polarizability: 44.3±0.5 10-24cm3
    Surface Tension: 46.6±3.0 dyne/cm
    Molar Volume: 327.7±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.88  (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):  1.232
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021818 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.876E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -12.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.076
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0565
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8731  (months      )
   Biowin4 (Primary Survey Model) :   3.6633  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2566
   Biowin6 (MITI Non-Linear Model):   0.0321
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3506
 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  ): 16.076
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  373 
       Octanol/air (Koa) model:  2.92E+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 =  51.2982 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.502 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    :  4872
      Log Koc:  3.688 

 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 = 2.334 (BCF = 215.8)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.582E+010  hours   (2.742E+009 days)
    Half-Life from Model Lake :  7.18E+011  hours   (2.992E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.00216         5            1000       
   Water     8.65            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.24            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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