ChemSpider 2D Image | N,N-Diethyl-2-thiophenecarboxamide | C9H13NOS

N,N-Diethyl-2-thiophenecarboxamide

  • Molecular FormulaC9H13NOS
  • Average mass183.271 Da
  • Monoisotopic mass183.071777 Da
  • ChemSpider ID835200

More details:

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

2-Thiophenecarboxamide, N,N-diethyl- [ACD/Index Name]
N,N-Diethyl-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N,N-Diethyl-2-thiophenecarboxamide [ACD/IUPAC Name]
N,N-Diéthyl-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
14313-93-0 [RN]
MFCD00593105
N,N-diethyl thiophene 2-carboxamide
N,N-diethylthiophene-2-carboxamide
Thiophene-2-carboxylic acid diethylamide

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 296.0±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.6±3.0 kJ/mol
    Flash Point: 132.8±19.8 °C
    Index of Refraction: 1.538
    Molar Refractivity: 52.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.82
    ACD/LogD (pH 5.5): 1.42
    ACD/BCF (pH 5.5): 7.08
    ACD/KOC (pH 5.5): 141.24
    ACD/LogD (pH 7.4): 1.42
    ACD/BCF (pH 7.4): 7.08
    ACD/KOC (pH 7.4): 141.24
    Polar Surface Area: 49 Å2
    Polarizability: 20.7±0.5 10-24cm3
    Surface Tension: 40.0±3.0 dyne/cm
    Molar Volume: 167.2±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000467  (Modified Grain method)
    Subcooled liquid VP: 0.00187 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):  2616
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1391.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.305E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -6.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8704
   Biowin2 (Non-Linear Model)     :   0.9568
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7400  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7888  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4178
   Biowin6 (MITI Non-Linear Model):   0.3496
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1252
 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):  0.249 Pa (0.00187 mm Hg)
  Log Koa (Koawin est  ): 7.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E-005 
       Octanol/air (Koa) model:  2E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000434 
       Mackay model           :  0.000962 
       Octanol/air (Koa) model:  0.00159 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.6808 E-12 cm3/molecule-sec
      Half-Life =     0.338 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.051 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000698 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  179.6
      Log Koc:  2.254 

 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 = 0.479 (BCF = 3.011)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.771E+004  hours   (3238 days)
    Half-Life from Model Lake : 8.478E+005  hours   (3.533E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.0954          8.1          1000       
   Water     33.8            900          1000       
   Soil      66              1.8e+003     1000       
   Sediment  0.0869          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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