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ChemSpider 2D Image | 2-(Benzoylamino)-3-thiophenecarboxamide | C12H10N2O2S

2-(Benzoylamino)-3-thiophenecarboxamide

  • Molecular FormulaC12H10N2O2S
  • Average mass246.285 Da
  • Monoisotopic mass246.046295 Da
  • ChemSpider ID2243438

More details:

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

2-(Benzoylamino)-3-thiophencarboxamid [German] [ACD/IUPAC Name]
2-(Benzoylamino)-3-thiophenecarboxamide [ACD/IUPAC Name]
2-(Benzoylamino)-3-thiophènecarboxamide [French] [ACD/IUPAC Name]
2-(Benzoylamino)thiophene-3-carboxamide
3-Thiophenecarboxamide, 2-(benzoylamino)- [ACD/Index Name]
55654-16-5 [RN]
2-[(phenylcarbonyl)amino]thiophene-3-carboxamide
2-benzamidothiophene-3-carboxamide
2-Benzoylaminothiophene-3-carboxamide
2-Benzoylamino-thiophene-3-carboxylic acid amide
More...

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

IFLab1_005567 [DBID]
IFLab2_000025 [DBID]
ZINC04281482 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 359.8±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.5±3.0 kJ/mol
    Flash Point: 171.4±23.7 °C
    Index of Refraction: 1.699
    Molar Refractivity: 68.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.69
    ACD/LogD (pH 5.5): 2.09
    ACD/BCF (pH 5.5): 22.96
    ACD/KOC (pH 5.5): 327.92
    ACD/LogD (pH 7.4): 2.09
    ACD/BCF (pH 7.4): 22.96
    ACD/KOC (pH 7.4): 327.92
    Polar Surface Area: 100 Å2
    Polarizability: 27.0±0.5 10-24cm3
    Surface Tension: 66.8±3.0 dyne/cm
    Molar Volume: 176.5±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-010  (Modified Grain method)
    Subcooled liquid VP: 3.53E-008 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):  2061
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1113.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.944E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -10.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.023
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1787
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5685  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9082  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2902
   Biowin6 (MITI Non-Linear Model):   0.1222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7495
 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):  4.71E-006 Pa (3.53E-008 mm Hg)
  Log Koa (Koawin est  ): 12.023
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.637 
       Octanol/air (Koa) model:  0.259 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.954 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3220 E-12 cm3/molecule-sec
      Half-Life =     1.285 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.423 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.62
      Log Koc:  1.797 

 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 = 0.274 (BCF = 1.88)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.32E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.127E+009  hours   (8.862E+007 days)
    Half-Life from Model Lake :  2.32E+010  hours   (9.668E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.000189        30.8         1000       
   Water     37              900          1000       
   Soil      62.9            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

    Click to predict properties on the Chemicalize site


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