ChemSpider 2D Image | 5-BENZYL-4-METHYL-2-(2-PHENOXYACETAMIDO)THIOPHENE-3-CARBOXAMIDE | C21H20N2O3S

5-BENZYL-4-METHYL-2-(2-PHENOXYACETAMIDO)THIOPHENE-3-CARBOXAMIDE

  • Molecular FormulaC21H20N2O3S
  • Average mass380.460 Da
  • Monoisotopic mass380.119476 Da
  • ChemSpider ID872796

More details:

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

3-Thiophenecarboxamide, 4-methyl-2-[(2-phenoxyacetyl)amino]-5-(phenylmethyl)- [ACD/Index Name]
5-BENZYL-4-METHYL-2-(2-PHENOXYACETAMIDO)THIOPHENE-3-CARBOXAMIDE
5-Benzyl-4-méthyl-2-[(2-phénoxyacétyl)amino]-3-thiophènecarboxamide [French] [ACD/IUPAC Name]
5-Benzyl-4-methyl-2-[(phenoxyacetyl)amino]-3-thiophencarboxamid [German] [ACD/IUPAC Name]
5-Benzyl-4-methyl-2-[(phenoxyacetyl)amino]-3-thiophenecarboxamide [ACD/IUPAC Name]
314766-33-1 [RN]
3-thiophenecarboxamide, 4-methyl-2-[(phenoxyacetyl)amino]-5-(phenylmethyl)-
4-methyl-5-benzyl-2-(2-phenoxyacetylamino)thiophene-3-carboxamide
5-Benzyl-4-methyl-2-(2-phenoxy-acetylamino)-thiophene-3-carboxylic acid amide
5-benzyl-4-methyl-2-[(2-phenoxyacetyl)amino]-3-thiophenecarboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/13091023 [DBID]
BAS 01175898 [DBID]
EU-0011662 [DBID]
ZINC00670605 [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: 566.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.0±3.0 kJ/mol
    Flash Point: 296.3±30.1 °C
    Index of Refraction: 1.655
    Molar Refractivity: 108.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.52
    ACD/LogD (pH 5.5): 3.89
    ACD/BCF (pH 5.5): 528.79
    ACD/KOC (pH 5.5): 3096.90
    ACD/LogD (pH 7.4): 3.89
    ACD/BCF (pH 7.4): 528.78
    ACD/KOC (pH 7.4): 3096.89
    Polar Surface Area: 110 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 56.8±3.0 dyne/cm
    Molar Volume: 294.8±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-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):  1.054
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.91788 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.58E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.349E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -12.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.770
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4841
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0862  (months      )
   Biowin4 (Primary Survey Model) :   3.6595  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1461
   Biowin6 (MITI Non-Linear Model):   0.0279
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1072
 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  ): 16.770
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E+003 
       Octanol/air (Koa) model:  1.45E+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 = 202.2050 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 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    :  1.338E+004
      Log Koc:  4.127 

 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 = 2.531 (BCF = 339.7)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.736E+011  hours   (7.232E+009 days)
    Half-Life from Model Lake : 1.893E+012  hours   (7.889E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       0.00313         1.27         1000       
   Water     8.64            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  4.2             1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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