ChemSpider 2D Image | N-Phenyl-2-(2-thienyl)acetamide | C12H11NOS

N-Phenyl-2-(2-thienyl)acetamide

  • Molecular FormulaC12H11NOS
  • Average mass217.287 Da
  • Monoisotopic mass217.056137 Da
  • ChemSpider ID681596

More details:

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

2-Thiopheneacetamide, N-phenyl- [ACD/Index Name]
N-Phenyl-2-(2-thienyl)acetamid [German] [ACD/IUPAC Name]
N-Phenyl-2-(2-thienyl)acetamide [ACD/IUPAC Name]
N-Phényl-2-(2-thiényl)acétamide [French] [ACD/IUPAC Name]
69047-40-1 [RN]
AC1LFKRZ
AGN-PC-0OGOZ9
MFCD00969575
N-(Phenyl)-2-thiophen-2-ylacetamide
N-phenyl-2-(thiophen-2-yl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12870155 [DBID]
BAS 01053830 [DBID]
ZINC00272345 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 432.1±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.8±3.0 kJ/mol
    Flash Point: 215.1±24.0 °C
    Index of Refraction: 1.655
    Molar Refractivity: 63.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.29
    ACD/LogD (pH 5.5): 2.80
    ACD/BCF (pH 5.5): 78.49
    ACD/KOC (pH 5.5): 790.56
    ACD/LogD (pH 7.4): 2.80
    ACD/BCF (pH 7.4): 78.49
    ACD/KOC (pH 7.4): 790.56
    Polar Surface Area: 57 Å2
    Polarizability: 25.1±0.5 10-24cm3
    Surface Tension: 53.2±3.0 dyne/cm
    Molar Volume: 172.7±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.11E-007  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  202.8
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  109.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.204E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -7.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0370
   Biowin2 (Non-Linear Model)     :   0.9932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6119  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6760  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2024
   Biowin6 (MITI Non-Linear Model):   0.1166
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3988
 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):  0.0014 Pa (1.05E-005 mm Hg)
  Log Koa (Koawin est  ): 10.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00214 
       Octanol/air (Koa) model:  0.00944 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0718 
       Mackay model           :  0.146 
       Octanol/air (Koa) model:  0.43 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.7976 E-12 cm3/molecule-sec
      Half-Life =     0.291 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.488 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.109 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  870.7
      Log Koc:  2.940 

 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 = 1.323 (BCF = 21.05)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.185E+006  hours   (1.327E+005 days)
    Half-Life from Model Lake : 3.474E+007  hours   (1.448E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       0.00237         6.98         1000       
   Water     15              900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.157           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

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