ChemSpider 2D Image | 5-Ethyl-N-(2-methyl-2-butanyl)-3-thiophenecarboxamide | C12H19NOS

5-Ethyl-N-(2-methyl-2-butanyl)-3-thiophenecarboxamide

  • Molecular FormulaC12H19NOS
  • Average mass225.350 Da
  • Monoisotopic mass225.118729 Da
  • ChemSpider ID4374097

More details:






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

3-Thiophenecarboxamide, N-(1,1-dimethylpropyl)-5-ethyl- [ACD/Index Name]
5-Ethyl-N-(2-methyl-2-butanyl)-3-thiophencarboxamid [German] [ACD/IUPAC Name]
5-Ethyl-N-(2-methyl-2-butanyl)-3-thiophenecarboxamide [ACD/IUPAC Name]
5-Éthyl-N-(2-méthyl-2-butanyl)-3-thiophènecarboxamide [French] [ACD/IUPAC Name]
3-Thiophenecarboxamide, N-(1,1-dimethylpropyl)-5-ethyl- (9CI)
438216-34-3 [RN]
5-ethyl-N-(2-methylbutan-2-yl)thiophene-3-carboxamide
5-ethyl-N-(tert-pentyl)thiophene-3-carboxamide
5-Ethyl-thiophene-3-carboxylic acid (1,1-dimethyl-propyl)-amide
MFCD03074074
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.0±0.1 g/cm3
    Boiling Point: 340.0±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.4±3.0 kJ/mol
    Flash Point: 159.4±24.6 °C
    Index of Refraction: 1.520
    Molar Refractivity: 66.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.38
    ACD/LogD (pH 5.5): 3.08
    ACD/BCF (pH 5.5): 128.72
    ACD/KOC (pH 5.5): 1126.41
    ACD/LogD (pH 7.4): 3.08
    ACD/BCF (pH 7.4): 128.72
    ACD/KOC (pH 7.4): 1126.41
    Polar Surface Area: 57 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 36.0±3.0 dyne/cm
    Molar Volume: 218.2±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) =  3.92
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  369.68  (Adapted Stein & Brown method)
        Melting Pt (deg C):  139.19  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.16E-006  (Modified Grain method)
        Subcooled liquid VP: 4.48E-005 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):  14.59
           log Kow used: 3.92 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  95.665 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Thiophenes
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.20E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.422E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.92  (KowWin est)
      Log Kaw used:  -6.309  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.229
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7212
       Biowin2 (Non-Linear Model)     :   0.7948
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3600  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5061  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2478
       Biowin6 (MITI Non-Linear Model):   0.1118
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6710
     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):  0.00597 Pa (4.48E-005 mm Hg)
      Log Koa (Koawin est  ): 10.229
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000502 
           Octanol/air (Koa) model:  0.00416 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0178 
           Mackay model           :  0.0386 
           Octanol/air (Koa) model:  0.25 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  18.2334 E-12 cm3/molecule-sec
          Half-Life =     0.587 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     7.039 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0282 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1027
          Log Koc:  3.011 
    
     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 = 2.315 (BCF = 206.7)
           log Kow used: 3.92 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.2E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.324E+004  hours   (3052 days)
        Half-Life from Model Lake : 7.991E+005  hours   (3.33E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:              26.55  percent
        Total biodegradation:        0.29  percent
        Total sludge adsorption:    26.26  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       0.0745          14.1         1000       
       Water     11.9            900          1000       
       Soil      85.6            1.8e+003     1000       
       Sediment  2.34            8.1e+003     0          
         Persistence Time: 1.7e+003 hr
    
    
    
    
                        

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