ChemSpider 2D Image | N-Methyl-N-phenyl-2-thiophenecarboxamide | C12H11NOS

N-Methyl-N-phenyl-2-thiophenecarboxamide

  • Molecular FormulaC12H11NOS
  • Average mass217.287 Da
  • Monoisotopic mass217.056137 Da
  • ChemSpider ID671290

More details:

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

2-Thiophenecarboxamide, N-methyl-N-phenyl- [ACD/Index Name]
N-Methyl-N-phenyl-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-Methyl-N-phenyl-2-thiophenecarboxamide [ACD/IUPAC Name]
N-Méthyl-N-phényl-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
346691-43-8 [RN]
5349-50-8 [RN]
AC1LGA3B
AC1Q5I6Q
AGN-PC-0JW4SK
MFCD00784235
More...

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

AB-337/13036252 [DBID]
BIM-0018814.P001 [DBID]
CBMicro_018674 [DBID]
ZINC00245748 [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: 349.5±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.4±3.0 kJ/mol
    Flash Point: 165.2±22.9 °C
    Index of Refraction: 1.645
    Molar Refractivity: 63.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.96
    ACD/LogD (pH 5.5): 2.61
    ACD/BCF (pH 5.5): 56.95
    ACD/KOC (pH 5.5): 628.33
    ACD/LogD (pH 7.4): 2.61
    ACD/BCF (pH 7.4): 56.95
    ACD/KOC (pH 7.4): 628.33
    Polar Surface Area: 49 Å2
    Polarizability: 25.3±0.5 10-24cm3
    Surface Tension: 51.9±3.0 dyne/cm
    Molar Volume: 176.3±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-005  (Modified Grain method)
    Subcooled liquid VP: 9.88E-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):  352.2
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  246.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.092E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -6.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9823
   Biowin2 (Non-Linear Model)     :   0.9880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6868  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7446  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2585
   Biowin6 (MITI Non-Linear Model):   0.1323
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3566
 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):  0.0132 Pa (9.88E-005 mm Hg)
  Log Koa (Koawin est  ): 8.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000228 
       Octanol/air (Koa) model:  9.89E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00816 
       Mackay model           :  0.0179 
       Octanol/air (Koa) model:  0.00785 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.6616 E-12 cm3/molecule-sec
      Half-Life =     0.494 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.925 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.013 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  249.6
      Log Koc:  2.397 

 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 = 1.107 (BCF = 12.8)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.346E+004  hours   (2644 days)
    Half-Life from Model Lake : 6.924E+005  hours   (2.885E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.74  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       0.0962          11.9         1000       
   Water     19              900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  0.12            8.1e+003     0          
     Persistence Time: 1.4e+003 hr

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