ChemSpider 2D Image | 5-Benzyl-2-[(2,2-dimethylpropanoyl)amino]-4-methyl-3-thiophenecarboxamide | C18H22N2O2S

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

  • Molecular FormulaC18H22N2O2S
  • Average mass330.444 Da
  • Monoisotopic mass330.140198 Da
  • ChemSpider ID1673880

More details:

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

3-Thiophenecarboxamide, 2-[(2,2-dimethyl-1-oxopropyl)amino]-4-methyl-5-(phenylmethyl)- [ACD/Index Name]
5-Benzyl-2-[(2,2-dimethylpropanoyl)amino]-4-methyl-3-thiophencarboxamid [German] [ACD/IUPAC Name]
5-Benzyl-2-[(2,2-dimethylpropanoyl)amino]-4-methyl-3-thiophenecarboxamide [ACD/IUPAC Name]
5-Benzyl-2-[(2,2-diméthylpropanoyl)amino]-4-méthyl-3-thiophènecarboxamide [French] [ACD/IUPAC Name]
2-(2,2-dimethylpropanoylamino)-4-methyl-5-benzylthiophene-3-carboxamide
5-benzyl-2-(2,2-dimethylpropanoylamino)-4-methylthiophene-3-carboxamide
5-Benzyl-2-(2,2-dimethyl-propionylamino)-4-methyl-thiophene-3-carboxylic acid amide
5-benzyl-2-[(2,2-dimethylpropanoyl)amino]-4-methylthiophene-3-carboxamide
817569-37-2 [RN]
AC1M3GC7
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/42828913 [DBID]
ZINC02884972 [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: 475.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.9±3.0 kJ/mol
    Flash Point: 241.1±28.7 °C
    Index of Refraction: 1.611
    Molar Refractivity: 95.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.10
    ACD/LogD (pH 5.5): 3.98
    ACD/BCF (pH 5.5): 620.07
    ACD/KOC (pH 5.5): 3470.82
    ACD/LogD (pH 7.4): 3.98
    ACD/BCF (pH 7.4): 620.07
    ACD/KOC (pH 7.4): 3470.83
    Polar Surface Area: 100 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 49.5±3.0 dyne/cm
    Molar Volume: 275.9±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.92E-012  (Modified Grain method)
    Subcooled liquid VP: 1.17E-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):  4.355
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2934 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.02E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.911E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -10.688  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0640
   Biowin2 (Non-Linear Model)     :   0.9928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0207  (months      )
   Biowin4 (Primary Survey Model) :   3.4962  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0780
   Biowin6 (MITI Non-Linear Model):   0.0180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6251
 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):  1.56E-007 Pa (1.17E-009 mm Hg)
  Log Koa (Koawin est  ): 14.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.2 
       Octanol/air (Koa) model:  80.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.0191 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.721 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3336
      Log Koc:  3.523 

 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 = 2.249 (BCF = 177.3)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  5.02E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.12E+009  hours   (8.834E+007 days)
    Half-Life from Model Lake : 2.313E+010  hours   (9.637E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       0.00264         1.44         1000       
   Water     9.03            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  1.78            1.3e+004     0          
     Persistence Time: 2.76e+003 hr

    Click to predict properties on the Chemicalize site


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