ChemSpider 2D Image | N-{2-Oxo-2-phenyl-1-[(4-sulfamoylphenyl)amino]ethyl}-2-thiophenecarboxamide | C19H17N3O4S2

N-{2-Oxo-2-phenyl-1-[(4-sulfamoylphenyl)amino]ethyl}-2-thiophenecarboxamide

  • Molecular FormulaC19H17N3O4S2
  • Average mass415.486 Da
  • Monoisotopic mass415.066040 Da
  • ChemSpider ID2364056

More details:

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

2-Thiophenecarboxamide, N-[1-[[4-(aminosulfonyl)phenyl]amino]-2-oxo-2-phenylethyl]- [ACD/Index Name]
N-{2-Oxo-2-phenyl-1-[(4-sulfamoylphenyl)amino]ethyl}-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-{2-Oxo-2-phenyl-1-[(4-sulfamoylphenyl)amino]ethyl}-2-thiophenecarboxamide [ACD/IUPAC Name]
N-{2-Oxo-2-phényl-1-[(4-sulfamoylphényl)amino]éthyl}-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
N-[2-oxo-2-phenyl-1-(4-sulfamoylanilino)ethyl]thiophene-2-carboxamide
N-{2-oxo-2-phenyl-1-[(4-sulfamoylphenyl)amino]ethyl}-2-thienylcarboxamide
N-{2-oxo-2-phenyl-1-[(4-sulfamoylphenyl)amino]ethyl}thiophene-2-carboxamide

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

BAS 00502300 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.674
Molar Refractivity: 108.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.30
ACD/KOC (pH 5.5): 233.65
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.27
ACD/KOC (pH 7.4): 233.23
Polar Surface Area: 155 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 68.3±3.0 dyne/cm
Molar Volume: 288.4±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.2E-015  (Modified Grain method)
    Subcooled liquid VP: 5.86E-012 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):  15.98
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1804.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.88E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.147E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -15.394  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.954
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6611
   Biowin2 (Non-Linear Model)     :   0.3185
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0914  (months      )
   Biowin4 (Primary Survey Model) :   3.3280  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3893
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4943
 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):  7.81E-010 Pa (5.86E-012 mm Hg)
  Log Koa (Koawin est  ): 17.954
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.84E+003 
       Octanol/air (Koa) model:  2.21E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.5642 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.593 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2211
      Log Koc:  3.345 

 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 = 0.431 (BCF = 2.699)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  9.88E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.208E+014  hours   (5.033E+012 days)
    Half-Life from Model Lake : 1.318E+015  hours   (5.49E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       1.68e-005       3.19         1000       
   Water     14              1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  0.135           1.3e+004     0          
     Persistence Time: 2.42e+003 hr

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