ChemSpider 2D Image | N-(4-Chloro-3-{[(3,4-dimethylphenoxy)acetyl]amino}phenyl)butanamide | C20H23ClN2O3

N-(4-Chloro-3-{[(3,4-dimethylphenoxy)acetyl]amino}phenyl)butanamide

  • Molecular FormulaC20H23ClN2O3
  • Average mass374.861 Da
  • Monoisotopic mass374.139709 Da
  • ChemSpider ID3704780

More details:

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

Butanamide, N-[4-chloro-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]phenyl]- [ACD/Index Name]
N-(4-Chlor-3-{[(3,4-dimethylphenoxy)acetyl]amino}phenyl)butanamid [German] [ACD/IUPAC Name]
N-(4-Chloro-3-{[(3,4-dimethylphenoxy)acetyl]amino}phenyl)butanamide [ACD/IUPAC Name]
N-(4-Chloro-3-{[2-(3,4-diméthylphénoxy)acétyl]amino}phényl)butanamide [French] [ACD/IUPAC Name]
639049-38-0 [RN]
AC1NCBU8
AGN-PC-0LCDUU
AKOS000459452
JWZCLCGOXWKHNG-UHFFFAOYSA-N
MolPort-003-008-119
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 624.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.4±3.0 kJ/mol
    Flash Point: 331.2±31.5 °C
    Index of Refraction: 1.612
    Molar Refractivity: 104.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.70
    ACD/LogD (pH 5.5): 4.07
    ACD/BCF (pH 5.5): 728.23
    ACD/KOC (pH 5.5): 3894.14
    ACD/LogD (pH 7.4): 4.07
    ACD/BCF (pH 7.4): 728.22
    ACD/KOC (pH 7.4): 3894.08
    Polar Surface Area: 67 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 48.9±3.0 dyne/cm
    Molar Volume: 301.5±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.37E-013  (Modified Grain method)
    Subcooled liquid VP: 1.64E-010 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):  1.397
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.09379 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.46E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.896E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -10.651  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.741
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0482
   Biowin2 (Non-Linear Model)     :   0.9885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8479  (months      )
   Biowin4 (Primary Survey Model) :   3.4925  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3324
   Biowin6 (MITI Non-Linear Model):   0.0585
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8417
 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):  2.19E-008 Pa (1.64E-010 mm Hg)
  Log Koa (Koawin est  ): 14.741
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  137 
       Octanol/air (Koa) model:  135 
   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 = 101.1198 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.269 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    :  1.465E+004
      Log Koc:  4.166 

 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 = 2.452 (BCF = 282.9)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  5.46E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.076E+009  hours   (8.651E+007 days)
    Half-Life from Model Lake : 2.265E+010  hours   (9.437E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       0.0168          2.54         1000       
   Water     9.55            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  3.56            1.3e+004     0          
     Persistence Time: 2.5e+003 hr

    Click to predict properties on the Chemicalize site


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