ChemSpider 2D Image | N-(2-Ethylhexyl)-2-thiophenecarboxamide | C13H21NOS

N-(2-Ethylhexyl)-2-thiophenecarboxamide

  • Molecular FormulaC13H21NOS
  • Average mass239.377 Da
  • Monoisotopic mass239.134384 Da
  • ChemSpider ID2188869

More details:

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

2-Thiophenecarboxamide, N-(2-ethylhexyl)- [ACD/Index Name]
N-(2-Ethylhexyl)-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-(2-Ethylhexyl)-2-thiophenecarboxamide [ACD/IUPAC Name]
N-(2-Éthylhexyl)-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
N-(2-ethylhexyl)thiophene-2-carboxamide
432520-25-7 [RN]
AC1MF82C
AGN-PC-0KCZBS
CHEMBL1483757
cid_2915198
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/40991149 [DBID]
MLS000112410 [DBID]
SMR000108324 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 392.9±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.3±3.0 kJ/mol
    Flash Point: 191.4±20.4 °C
    Index of Refraction: 1.513
    Molar Refractivity: 70.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.24
    ACD/LogD (pH 5.5): 3.67
    ACD/BCF (pH 5.5): 365.83
    ACD/KOC (pH 5.5): 2379.05
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 365.83
    ACD/KOC (pH 7.4): 2379.05
    Polar Surface Area: 57 Å2
    Polarizability: 28.0±0.5 10-24cm3
    Surface Tension: 36.9±3.0 dyne/cm
    Molar Volume: 235.2±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-006  (Modified Grain method)
    Subcooled liquid VP: 1.83E-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):  4.839
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.561 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.616E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -6.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.495
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9522
   Biowin2 (Non-Linear Model)     :   0.9844
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9143  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9769  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3485
   Biowin6 (MITI Non-Linear Model):   0.2588
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5309
 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):  0.00244 Pa (1.83E-005 mm Hg)
  Log Koa (Koawin est  ): 10.495
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00123 
       Octanol/air (Koa) model:  0.00767 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0425 
       Mackay model           :  0.0896 
       Octanol/air (Koa) model:  0.38 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9660 E-12 cm3/molecule-sec
      Half-Life =     0.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.590 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.066 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2710
      Log Koc:  3.433 

 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 = 2.679 (BCF = 477.6)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.718E+004  hours   (1966 days)
    Half-Life from Model Lake : 5.148E+005  hours   (2.145E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       0.23            9.18         1000       
   Water     17.2            360          1000       
   Soil      77.4            720          1000       
   Sediment  5.16            3.24e+003    0          
     Persistence Time: 686 hr

    Click to predict properties on the Chemicalize site


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