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

5-Ethyl-N-(2-pentanyl)-3-thiophenecarboxamide

  • Molecular FormulaC12H19NOS
  • Average mass225.350 Da
  • Monoisotopic mass225.118729 Da
  • ChemSpider ID2897860

More details:






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

3-Thiophenecarboxamide, 5-ethyl-N-(1-methylbutyl)- [ACD/Index Name]
5-Ethyl-N-(2-pentanyl)-3-thiophencarboxamid [German] [ACD/IUPAC Name]
5-Ethyl-N-(2-pentanyl)-3-thiophenecarboxamide [ACD/IUPAC Name]
5-Éthyl-N-(2-pentanyl)-3-thiophènecarboxamide [French] [ACD/IUPAC Name]
(5-ethyl(3-thienyl))-N-(methylbutyl)carboxamide
3-Thiophenecarboxamide, 5-ethyl-N-(1-methylbutyl)- (9CI)
438214-19-8 [RN]
5-ethyl-N-(1-methylbutyl)-3-thiophenecarboxamide
5-ethyl-N-(pentan-2-yl)thiophene-3-carboxamide
5-ethyl-N-pentan-2-ylthiophene-3-carboxamide
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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: 346.0±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.0±3.0 kJ/mol
    Flash Point: 163.1±24.6 °C
    Index of Refraction: 1.519
    Molar Refractivity: 66.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.56
    ACD/LogD (pH 5.5): 3.00
    ACD/BCF (pH 5.5): 112.46
    ACD/KOC (pH 5.5): 1022.63
    ACD/LogD (pH 7.4): 3.00
    ACD/BCF (pH 7.4): 112.46
    ACD/KOC (pH 7.4): 1022.63
    Polar Surface Area: 57 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 36.4±3.0 dyne/cm
    Molar Volume: 218.5±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) =  3.95
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  374.28  (Adapted Stein & Brown method)
        Melting Pt (deg C):  137.85  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.54E-006  (Modified Grain method)
        Subcooled liquid VP: 3.48E-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):  13.55
           log Kow used: 3.95 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  65.138 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]:  5.558E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.95  (KowWin est)
      Log Kaw used:  -6.309  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.259
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9051
       Biowin2 (Non-Linear Model)     :   0.9559
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5721  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6595  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1785
       Biowin6 (MITI Non-Linear Model):   0.1033
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3970
     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):  0.00464 Pa (3.48E-005 mm Hg)
      Log Koa (Koawin est  ): 10.259
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000647 
           Octanol/air (Koa) model:  0.00446 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0228 
           Mackay model           :  0.0492 
           Octanol/air (Koa) model:  0.263 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  29.2626 E-12 cm3/molecule-sec
          Half-Life =     0.366 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.386 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.036 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1290
          Log Koc:  3.111 
    
     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 = 2.344 (BCF = 220.9)
           log Kow used: 3.95 (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:              27.83  percent
        Total biodegradation:        0.30  percent
        Total sludge adsorption:    27.53  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       0.0696          8.77         1000       
       Water     12.3            900          1000       
       Soil      85.1            1.8e+003     1000       
       Sediment  2.57            8.1e+003     0          
         Persistence Time: 1.64e+003 hr
    
    
    
    
                        

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