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ChemSpider 2D Image | N-(5-Chloro-2-methoxyphenyl)-2-(5-methyl-1-benzofuran-3-yl)acetamide | C18H16ClNO3

N-(5-Chloro-2-methoxyphenyl)-2-(5-methyl-1-benzofuran-3-yl)acetamide

  • Molecular FormulaC18H16ClNO3
  • Average mass329.777 Da
  • Monoisotopic mass329.081879 Da
  • ChemSpider ID2247187

More details:

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

3-Benzofuranacetamide, N-(5-chloro-2-methoxyphenyl)-5-methyl- [ACD/Index Name]
N-(5-Chlor-2-methoxyphenyl)-2-(5-methyl-1-benzofuran-3-yl)acetamid [German] [ACD/IUPAC Name]
N-(5-Chloro-2-methoxyphenyl)-2-(5-methyl-1-benzofuran-3-yl)acetamide [ACD/IUPAC Name]
N-(5-Chloro-2-méthoxyphényl)-2-(5-méthyl-1-benzofuran-3-yl)acétamide [French] [ACD/IUPAC Name]
831232-48-5 [RN]
N-(5-chloro-2-methoxyphenyl)-2-(5-methylbenzo[b]furan-3-yl)acetamide
N-(5-Chloro-2-methoxy-phenyl)-2-(5-methyl-benzofuran-3-yl)-acetamide

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

ZINC04827389 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 512.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.4±3.0 kJ/mol
    Flash Point: 263.7±30.1 °C
    Index of Refraction: 1.646
    Molar Refractivity: 91.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.24
    ACD/LogD (pH 5.5): 4.90
    ACD/BCF (pH 5.5): 3124.07
    ACD/KOC (pH 5.5): 11043.69
    ACD/LogD (pH 7.4): 4.90
    ACD/BCF (pH 7.4): 3124.11
    ACD/KOC (pH 7.4): 11043.85
    Polar Surface Area: 51 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 50.0±3.0 dyne/cm
    Molar Volume: 252.4±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-010  (Modified Grain method)
    Subcooled liquid VP: 3.72E-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):  2.78
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36844 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.275E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -10.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.077
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8595
   Biowin2 (Non-Linear Model)     :   0.9171
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0018  (months      )
   Biowin4 (Primary Survey Model) :   3.3521  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1028
   Biowin6 (MITI Non-Linear Model):   0.0187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1972
 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):  4.96E-006 Pa (3.72E-008 mm Hg)
  Log Koa (Koawin est  ): 14.077
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.605 
       Octanol/air (Koa) model:  29.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.3206 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.024 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.881E+004
      Log Koc:  4.274 

 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 = 2.428 (BCF = 268)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.524E+008  hours   (1.885E+007 days)
    Half-Life from Model Lake : 4.936E+009  hours   (2.057E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       0.000368        2.05         1000       
   Water     8.44            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  2.93            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

    Click to predict properties on the Chemicalize site


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