ChemSpider 2D Image | 2-[(4-Chlorobenzoyl)amino]-4-ethyl-5-methyl-3-thiophenecarboxamide | C15H15ClN2O2S

2-[(4-Chlorobenzoyl)amino]-4-ethyl-5-methyl-3-thiophenecarboxamide

  • Molecular FormulaC15H15ClN2O2S
  • Average mass322.810 Da
  • Monoisotopic mass322.054260 Da
  • ChemSpider ID760932

More details:

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

2-[(4-Chlorbenzoyl)amino]-4-ethyl-5-methyl-3-thiophencarboxamid [German] [ACD/IUPAC Name]
2-[(4-Chlorobenzoyl)amino]-4-ethyl-5-methyl-3-thiophenecarboxamide [ACD/IUPAC Name]
2-[(4-Chlorobenzoyl)amino]-4-éthyl-5-méthyl-3-thiophènecarboxamide [French] [ACD/IUPAC Name]
2-[(4-Chlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxamide
3-Thiophenecarboxamide, 2-[(4-chlorobenzoyl)amino]-4-ethyl-5-methyl- [ACD/Index Name]
2-(4-chlorobenzamido)-4-ethyl-5-methylthiophene-3-carboxamide
2-[(4-chlorophenyl)carbonylamino]-4-ethyl-5-methylthiophene-3-carboxamide
2-{[(4-chlorophenyl)carbonyl]amino}-4-ethyl-5-methylthiophene-3-carboxamide
2-C-(4-chlorobenzene)-4-ethyl-5-methylthiophene-2,3-dicarboxamide
418778-44-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0023809.P001 [DBID]
CBMicro_023980 [DBID]
CDS1_004396 [DBID]
DivK1c_005436 [DBID]
MixCom6_001004 [DBID]
ZINC00437873 [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: 376.3±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.4±3.0 kJ/mol
    Flash Point: 181.4±27.9 °C
    Index of Refraction: 1.657
    Molar Refractivity: 87.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.59
    ACD/LogD (pH 5.5): 3.63
    ACD/BCF (pH 5.5): 338.07
    ACD/KOC (pH 5.5): 2248.38
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 338.07
    ACD/KOC (pH 7.4): 2248.36
    Polar Surface Area: 100 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 57.7±3.0 dyne/cm
    Molar Volume: 237.5±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.21E-012  (Modified Grain method)
    Subcooled liquid VP: 1.53E-009 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):  9.328
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.666 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.18E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.738E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -10.674  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9411
   Biowin2 (Non-Linear Model)     :   0.9501
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0211  (months      )
   Biowin4 (Primary Survey Model) :   3.4905  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0303
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6568
 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):  2.04E-007 Pa (1.53E-009 mm Hg)
  Log Koa (Koawin est  ): 14.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.7 
       Octanol/air (Koa) model:  36.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 180.4391 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.711 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  535.7
      Log Koc:  2.729 

 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 = 1.991 (BCF = 98.05)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  5.18E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.031E+009  hours   (8.461E+007 days)
    Half-Life from Model Lake : 2.215E+010  hours   (9.231E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       0.00214         1.42         1000       
   Water     9.47            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.815           1.3e+004     0          
     Persistence Time: 2.72e+003 hr

    Click to predict properties on the Chemicalize site


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