ChemSpider 2D Image | 5-Benzyl-4-methyl-2-(propionylamino)-3-thiophenecarboxamide | C16H18N2O2S

5-Benzyl-4-methyl-2-(propionylamino)-3-thiophenecarboxamide

  • Molecular FormulaC16H18N2O2S
  • Average mass302.391 Da
  • Monoisotopic mass302.108887 Da
  • ChemSpider ID588625

More details:

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

3-Thiophenecarboxamide, 4-methyl-2-[(1-oxopropyl)amino]-5-(phenylmethyl)- [ACD/Index Name]
5-Benzyl-4-methyl-2-(propionylamino)-3-thiophencarboxamid [German] [ACD/IUPAC Name]
5-Benzyl-4-methyl-2-(propionylamino)-3-thiophenecarboxamide [ACD/IUPAC Name]
5-Benzyl-4-méthyl-2-(propionylamino)-3-thiophènecarboxamide [French] [ACD/IUPAC Name]
5-Benzyl-4-methyl-2-(propionylamino)thiophene-3-carboxamide
314285-26-2 [RN]
4-methyl-5-benzyl-2-(propanoylamino)thiophene-3-carboxamide
5-benzyl-4-methyl-2-(propanoylamino)thiophene-3-carboxamide
5-BENZYL-4-METHYL-2-PROPANAMIDOTHIOPHENE-3-CARBOXAMIDE
5-Benzyl-4-methyl-2-propionylamino-thiophene-3-carboxylic acid amide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/13318003 [DBID]
BAS 01219155 [DBID]
BIM-0042734.P001 [DBID]
CBMicro_042597 [DBID]
EU-0078250 [DBID]
ZINC00038752 [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: 464.2±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: 1.632
    Molar Refractivity: 86.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.40
    ACD/LogD (pH 5.5): 3.05
    ACD/BCF (pH 5.5): 121.75
    ACD/KOC (pH 5.5): 1082.38
    ACD/LogD (pH 7.4): 3.05
    ACD/BCF (pH 7.4): 121.75
    ACD/KOC (pH 7.4): 1082.38
    Polar Surface Area: 100 Å2
    Polarizability: 34.3±0.5 10-24cm3
    Surface Tension: 53.6±3.0 dyne/cm
    Molar Volume: 242.9±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-011  (Modified Grain method)
    Subcooled liquid VP: 2.33E-009 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):  35.37
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.566 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.541E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -10.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.894
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2613
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2948  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6901  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1425
   Biowin6 (MITI Non-Linear Model):   0.0392
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1058
 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):  3.11E-007 Pa (2.33E-009 mm Hg)
  Log Koa (Koawin est  ): 13.894
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.66 
       Octanol/air (Koa) model:  19.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.6588 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.722 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1463
      Log Koc:  3.165 

 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 = 1.578 (BCF = 37.85)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.572E+009  hours   (1.488E+008 days)
    Half-Life from Model Lake : 3.897E+010  hours   (1.624E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       0.00126         1.45         1000       
   Water     13.1            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.274           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

    Click to predict properties on the Chemicalize site


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