ChemSpider 2D Image | 2-[(4-tert-Butylbenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxamide | C19H24N2O2S

2-[(4-tert-Butylbenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxamide

  • Molecular FormulaC19H24N2O2S
  • Average mass344.471 Da
  • Monoisotopic mass344.155853 Da
  • ChemSpider ID758611

More details:

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

2-[(4-tert-Butylbenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxamide
3-Thiophenecarboxamide, 2-[[4-(1,1-dimethylethyl)benzoyl]amino]-4-ethyl-5-methyl- [ACD/Index Name]
4-Ethyl-5-methyl-2-{[4-(2-methyl-2-propanyl)benzoyl]amino}-3-thiophencarboxamid [German] [ACD/IUPAC Name]
4-Ethyl-5-methyl-2-{[4-(2-methyl-2-propanyl)benzoyl]amino}-3-thiophenecarboxamide [ACD/IUPAC Name]
4-Éthyl-5-méthyl-2-{[4-(2-méthyl-2-propanyl)benzoyl]amino}-3-thiophènecarboxamide [French] [ACD/IUPAC Name]
2-(4-TERT-BUTYLBENZAMIDO)-4-ETHYL-5-METHYLTHIOPHENE-3-CARBOXAMIDE
2-(4-tert-Butyl-benzoylamino)-4-ethyl-5-methyl-thiophene-3-carboxylic acid amide
2-[(4-tert-butylbenzoyl)amino]-4-ethyl-5-methyl-3-thiophenecarboxamide
2-{[(4-tert-butylphenyl)carbonyl]amino}-4-ethyl-5-methylthiophene-3-carboxamide
2-{[4-(tert-butyl)phenyl]carbonylamino}-4-ethyl-5-methylthiophene-3-carboxamide
More...

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

AK-968/11987046 [DBID]
ZINC00433770 [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: 398.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.9±3.0 kJ/mol
    Flash Point: 194.6±27.9 °C
    Index of Refraction: 1.607
    Molar Refractivity: 100.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.83
    ACD/LogD (pH 5.5): 4.84
    ACD/BCF (pH 5.5): 2789.96
    ACD/KOC (pH 5.5): 10184.86
    ACD/LogD (pH 7.4): 4.84
    ACD/BCF (pH 7.4): 2789.96
    ACD/KOC (pH 7.4): 10184.84
    Polar Surface Area: 100 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 47.4±3.0 dyne/cm
    Molar Volume: 292.3±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) =  4.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-012  (Modified Grain method)
    Subcooled liquid VP: 5.88E-010 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):  0.5754
       log Kow used: 4.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.72347 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.017E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (KowWin est)
  Log Kaw used:  -10.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9293
   Biowin2 (Non-Linear Model)     :   0.9493
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9677  (months      )
   Biowin4 (Primary Survey Model) :   3.4711  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0285
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8275
 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):  7.84E-008 Pa (5.88E-010 mm Hg)
  Log Koa (Koawin est  ): 14.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  38.3 
       Octanol/air (Koa) model:  191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.6066 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.699 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    :  2360
      Log Koc:  3.373 

 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 = 2.966 (BCF = 923.7)
       log Kow used: 4.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.004E+008  hours   (2.502E+007 days)
    Half-Life from Model Lake : 6.549E+009  hours   (2.729E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              68.67  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.06  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       0.0115          1.4          1000       
   Water     8.22            1.44e+003    1000       
   Soil      77              2.88e+003    1000       
   Sediment  14.7            1.3e+004     0          
     Persistence Time: 2.66e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement