ChemSpider 2D Image | 5-Benzyl-2-{[(2-isopropylphenoxy)acetyl]amino}-4-methyl-3-thiophenecarboxamide | C24H26N2O3S

5-Benzyl-2-{[(2-isopropylphenoxy)acetyl]amino}-4-methyl-3-thiophenecarboxamide

  • Molecular FormulaC24H26N2O3S
  • Average mass422.540 Da
  • Monoisotopic mass422.166412 Da
  • ChemSpider ID3181519

More details:

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

3-Thiophenecarboxamide, 4-methyl-2-[[2-[2-(1-methylethyl)phenoxy]acetyl]amino]-5-(phenylmethyl)- [ACD/Index Name]
5-Benzyl-2-{[(2-isopropylphenoxy)acetyl]amino}-4-methyl-3-thiophencarboxamid [German] [ACD/IUPAC Name]
5-Benzyl-2-{[(2-isopropylphenoxy)acetyl]amino}-4-methyl-3-thiophenecarboxamide [ACD/IUPAC Name]
5-Benzyl-2-{[(2-isopropylphenoxy)acetyl]amino}-4-methylthiophene-3-carboxamide
5-Benzyl-2-{[2-(2-isopropylphénoxy)acétyl]amino}-4-méthyl-3-thiophènecarboxamide [French] [ACD/IUPAC Name]
3-thiophenecarboxamide, 4-methyl-2-[[[2-(1-methylethyl)phenoxy]acetyl]amino]-5-(phenylmethyl)-
4-methyl-2-{2-[2-(methylethyl)phenoxy]acetylamino}-5-benzylthiophene-3-carboxamide
5-BENZYL-2-[2-(2-ISOPROPYLPHENOXY)ACETAMIDO]-4-METHYLTHIOPHENE-3-CARBOXAMIDE
5-Benzyl-2-[2-(2-isopropyl-phenoxy)-acetylamino]-4-methyl-thiophene-3-carboxylic acid amide
5-benzyl-2-{[2-(2-isopropylphenoxy)acetyl]amino}-4-methyl-3-thiophenecarboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41942558 [DBID]
ZINC04657161 [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: 592.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.4±3.0 kJ/mol
    Flash Point: 312.1±30.1 °C
    Index of Refraction: 1.628
    Molar Refractivity: 122.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.86
    ACD/LogD (pH 5.5): 5.09
    ACD/BCF (pH 5.5): 4364.11
    ACD/KOC (pH 5.5): 14029.12
    ACD/LogD (pH 7.4): 5.09
    ACD/BCF (pH 7.4): 4364.09
    ACD/KOC (pH 7.4): 14029.04
    Polar Surface Area: 110 Å2
    Polarizability: 48.5±0.5 10-24cm3
    Surface Tension: 51.6±3.0 dyne/cm
    Molar Volume: 344.8±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) =  5.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-015  (Modified Grain method)
    Subcooled liquid VP: 2.72E-012 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):  0.03302
       log Kow used: 5.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.042973 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.078E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.65  (KowWin est)
  Log Kaw used:  -12.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3907
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8963  (months      )
   Biowin4 (Primary Survey Model) :   3.5254  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0038
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4704
 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):  3.63E-010 Pa (2.72E-012 mm Hg)
  Log Koa (Koawin est  ): 17.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.27E+003 
       Octanol/air (Koa) model:  2.09E+005 
   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 = 208.8528 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.615 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    :  6.748E+004
      Log Koc:  4.829 

 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 = 3.652 (BCF = 4489)
       log Kow used: 5.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.402E+010  hours   (3.918E+009 days)
    Half-Life from Model Lake : 1.026E+012  hours   (4.274E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              89.90  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.15  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       0.0103          1.23         1000       
   Water     4.08            1.44e+003    1000       
   Soil      49.8            2.88e+003    1000       
   Sediment  46.1            1.3e+004     0          
     Persistence Time: 3.66e+003 hr

    Click to predict properties on the Chemicalize site


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