ChemSpider 2D Image | Ethyl 5-[(mesitylsulfonyl)amino]-2-methyl-1-benzofuran-3-carboxylate | C21H23NO5S

Ethyl 5-[(mesitylsulfonyl)amino]-2-methyl-1-benzofuran-3-carboxylate

  • Molecular FormulaC21H23NO5S
  • Average mass401.476 Da
  • Monoisotopic mass401.129700 Da
  • ChemSpider ID1143270

More details:

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

3-Benzofurancarboxylic acid, 2-methyl-5-[[(2,4,6-trimethylphenyl)sulfonyl]amino]-, ethyl ester [ACD/Index Name]
5-[(Mésitylsulfonyl)amino]-2-méthyl-1-benzofurane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-[(mesitylsulfonyl)amino]-2-methyl-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-[(mesitylsulfonyl)amino]-2-methyl-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
301337-74-6 [RN]
AC1LRBB2
AELLUFKAZBZDGM-UHFFFAOYSA-N
AGN-PC-0K4A9G
AKOS001630275
CCG-3123
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12412987 [DBID]
ZINC01210615 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 545.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.5±3.0 kJ/mol
    Flash Point: 283.9±32.9 °C
    Index of Refraction: 1.603
    Molar Refractivity: 108.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.38
    ACD/LogD (pH 5.5): 5.22
    ACD/BCF (pH 5.5): 5430.86
    ACD/KOC (pH 5.5): 16398.03
    ACD/LogD (pH 7.4): 5.16
    ACD/BCF (pH 7.4): 4768.10
    ACD/KOC (pH 7.4): 14396.88
    Polar Surface Area: 94 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 51.2±3.0 dyne/cm
    Molar Volume: 315.0±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) =  5.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-011  (Modified Grain method)
    Subcooled liquid VP: 4.05E-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):  0.04119
       log Kow used: 5.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020535 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.450E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.69  (KowWin est)
  Log Kaw used:  -7.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.619
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9493
   Biowin2 (Non-Linear Model)     :   0.9758
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1528  (months      )
   Biowin4 (Primary Survey Model) :   3.2233  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1182
   Biowin6 (MITI Non-Linear Model):   0.0129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0099
 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):  5.4E-007 Pa (4.05E-009 mm Hg)
  Log Koa (Koawin est  ): 13.619
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.56 
       Octanol/air (Koa) model:  10.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.6014 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.091 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.504E+005
      Log Koc:  5.399 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.684 (BCF = 4829)
       log Kow used: 5.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.073E+006  hours   (1.697E+005 days)
    Half-Life from Model Lake : 4.444E+007  hours   (1.852E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              90.25  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.50  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       0.0253          2.18         1000       
   Water     4.15            1.44e+003    1000       
   Soil      45.5            2.88e+003    1000       
   Sediment  50.3            1.3e+004     0          
     Persistence Time: 3.44e+003 hr

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