ChemSpider 2D Image | Methyl 3-[(2,5-diethoxyphenyl)sulfamoyl]-1-benzothiophene-2-carboxylate | C20H21NO6S2

Methyl 3-[(2,5-diethoxyphenyl)sulfamoyl]-1-benzothiophene-2-carboxylate

  • Molecular FormulaC20H21NO6S2
  • Average mass435.514 Da
  • Monoisotopic mass435.081024 Da
  • ChemSpider ID20401296

More details:

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

3-[(2,5-Diéthoxyphényl)sulfamoyl]-1-benzothiophène-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
Benzo[b]thiophene-2-carboxylic acid, 3-[[(2,5-diethoxyphenyl)amino]sulfonyl]-, methyl ester [ACD/Index Name]
Methyl 3-[(2,5-diethoxyphenyl)sulfamoyl]-1-benzothiophene-2-carboxylate [ACD/IUPAC Name]
Methyl-3-[(2,5-diethoxyphenyl)sulfamoyl]-1-benzothiophen-2-carboxylat [German] [ACD/IUPAC Name]
3-(2,5-Diethoxy-phenylsulfamoyl)-benzo[b]thiophene-2-carboxylic acid methyl ester
946300-77-2 [RN]
methyl 3-(N-(2,5-diethoxyphenyl)sulfamoyl)benzo[b]thiophene-2-carboxylate
methyl 3-{[(2,5-diethoxyphenyl)amino]sulfonyl}-1-benzothiophene-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: 613.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 324.6±34.3 °C
Index of Refraction: 1.620
Molar Refractivity: 112.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.36
ACD/LogD (pH 5.5): 4.83
ACD/BCF (pH 5.5): 2736.37
ACD/KOC (pH 5.5): 10021.73
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1691.28
ACD/KOC (pH 7.4): 6194.17
Polar Surface Area: 128 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 55.5±3.0 dyne/cm
Molar Volume: 321.1±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-012  (Modified Grain method)
    Subcooled liquid VP: 4.17E-010 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):  0.2136
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.041345 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.91E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.507E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -10.697  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.307
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9782
   Biowin2 (Non-Linear Model)     :   0.9955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2607  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6026  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3083
   Biowin6 (MITI Non-Linear Model):   0.0393
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5092
 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):  5.56E-008 Pa (4.17E-010 mm Hg)
  Log Koa (Koawin est  ): 15.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  54 
       Octanol/air (Koa) model:  498 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.2741 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.599 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    :  5567
      Log Koc:  3.746 

 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 = 2.848 (BCF = 704.3)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  4.91E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.488E+009  hours   (1.037E+008 days)
    Half-Life from Model Lake : 2.715E+010  hours   (1.131E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       0.00913         1.2          1000       
   Water     10.7            900          1000       
   Soil      79              1.8e+003     1000       
   Sediment  10.3            8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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