ChemSpider 2D Image | Methyl 3-[(4-chlorophenyl){2-[(4-ethylphenyl)amino]-2-oxoethyl}sulfamoyl]-2-thiophenecarboxylate | C22H21ClN2O5S2

Methyl 3-[(4-chlorophenyl){2-[(4-ethylphenyl)amino]-2-oxoethyl}sulfamoyl]-2-thiophenecarboxylate

  • Molecular FormulaC22H21ClN2O5S2
  • Average mass492.996 Da
  • Monoisotopic mass492.058044 Da
  • ChemSpider ID13155041

More details:

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

2-Thiophenecarboxylic acid, 3-[[(4-chlorophenyl)[2-[(4-ethylphenyl)amino]-2-oxoethyl]amino]sulfonyl]-, methyl ester [ACD/Index Name]
3-[(4-Chlorophényl){2-[(4-éthylphényl)amino]-2-oxoéthyl}sulfamoyl]-2-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-[(4-chlorophenyl){2-[(4-ethylphenyl)amino]-2-oxoethyl}sulfamoyl]-2-thiophenecarboxylate [ACD/IUPAC Name]
Methyl-3-[(4-chlorphenyl){2-[(4-ethylphenyl)amino]-2-oxoethyl}sulfamoyl]-2-thiophencarboxylat [German] [ACD/IUPAC Name]
946235-24-1 [RN]
methyl 3-({4-chloro[2-(4-ethylanilino)-2-oxoethyl]anilino}sulfonyl)-2-thiophenecarboxylate
methyl 3-(N-(4-chlorophenyl)-N-(2-((4-ethylphenyl)amino)-2-oxoethyl)sulfamoyl)thiophene-2-carboxylate
methyl 3-[(4-chlorophenyl)({[(4-ethylphenyl)carbamoyl]methyl})sulfamoyl]thiophene-2-carboxylate

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: 1.642
Molar Refractivity: 125.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1965.43
ACD/KOC (pH 5.5): 7925.94
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 1965.48
ACD/KOC (pH 7.4): 7926.13
Polar Surface Area: 129 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 62.6±3.0 dyne/cm
Molar Volume: 346.7±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  664.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-015  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  0.06509
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0075257 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.674E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -11.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.687
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7694
   Biowin2 (Non-Linear Model)     :   0.7926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9143  (months      )
   Biowin4 (Primary Survey Model) :   3.3370  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2013
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1715
 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):  1.95E-010 Pa (1.46E-012 mm Hg)
  Log Koa (Koawin est  ): 16.687
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E+004 
       Octanol/air (Koa) model:  1.19E+004 
   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 =  27.2406 E-12 cm3/molecule-sec
      Half-Life =     0.393 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.712 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    :  6.512E+004
      Log Koc:  4.814 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.984 (BCF = 964.7)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.29E+010  hours   (1.788E+009 days)
    Half-Life from Model Lake :  4.68E+011  hours   (1.95E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       0.0713          9.42         1000       
   Water     8.17            1.44e+003    1000       
   Soil      76.5            2.88e+003    1000       
   Sediment  15.3            1.3e+004     0          
     Persistence Time: 2.66e+003 hr

Click to predict properties on the Chemicalize site


Advertisement