ChemSpider 2D Image | 5-Benzyl-2-[(4-methoxybenzoyl)amino]-4-methyl-3-thiophenecarboxamide | C21H20N2O3S

5-Benzyl-2-[(4-methoxybenzoyl)amino]-4-methyl-3-thiophenecarboxamide

  • Molecular FormulaC21H20N2O3S
  • Average mass380.460 Da
  • Monoisotopic mass380.119476 Da
  • ChemSpider ID872789

More details:

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

3-Thiophenecarboxamide, 2-[(4-methoxybenzoyl)amino]-4-methyl-5-(phenylmethyl)- [ACD/Index Name]
5-Benzyl-2-[(4-methoxybenzoyl)amino]-4-methyl-3-thiophencarboxamid [German] [ACD/IUPAC Name]
5-Benzyl-2-[(4-methoxybenzoyl)amino]-4-methyl-3-thiophenecarboxamide [ACD/IUPAC Name]
5-Benzyl-2-[(4-méthoxybenzoyl)amino]-4-méthyl-3-thiophènecarboxamide [French] [ACD/IUPAC Name]
5-Benzyl-2-[(4-methoxybenzoyl)amino]-4-methylthiophene-3-carboxamide
2-[(4-methoxyphenyl)carbonylamino]-4-methyl-5-benzylthiophene-3-carboxamide
314285-22-8 [RN]
5-BENZYL-2-(4-METHOXYBENZAMIDO)-4-METHYLTHIOPHENE-3-CARBOXAMIDE
5-Benzyl-2-(4-methoxy-benzoylamino)-4-methyl-thiophene-3-carboxylic acid amide
5-benzyl-2-{[(4-methoxyphenyl)carbonyl]amino}-4-methylthiophene-3-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/13090002 [DBID]
BAS 01175825 [DBID]
BIM-0041871.P001 [DBID]
CBMicro_041636 [DBID]
ZINC00670597 [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: 464.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.6±3.0 kJ/mol
    Flash Point: 234.6±28.7 °C
    Index of Refraction: 1.657
    Molar Refractivity: 109.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.25
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 527.79
    ACD/KOC (pH 5.5): 3092.73
    ACD/LogD (pH 7.4): 3.88
    ACD/BCF (pH 7.4): 527.79
    ACD/KOC (pH 7.4): 3092.72
    Polar Surface Area: 110 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 55.9±3.0 dyne/cm
    Molar Volume: 296.2±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-014  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  1.158
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.26451 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.232E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -12.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.139
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3561
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0642  (months      )
   Biowin4 (Primary Survey Model) :   3.6546  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0889
   Biowin6 (MITI Non-Linear Model):   0.0166
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3355
 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):  1.97E-009 Pa (1.48E-011 mm Hg)
  Log Koa (Koawin est  ): 17.139
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E+003 
       Octanol/air (Koa) model:  3.38E+004 
   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 = 196.8604 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.652 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    :  5134
      Log Koc:  3.710 

 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 = 2.494 (BCF = 312.1)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.55E+011  hours   (1.896E+010 days)
    Half-Life from Model Lake : 4.963E+012  hours   (2.068E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       0.00127         1.3          1000       
   Water     8.46            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  3.65            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

    Click to predict properties on the Chemicalize site


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