ChemSpider 2D Image | Ethyl 2-methyl-5-{[(3-nitrophenyl)sulfonyl]amino}-1-benzofuran-3-carboxylate | C18H16N2O7S

Ethyl 2-methyl-5-{[(3-nitrophenyl)sulfonyl]amino}-1-benzofuran-3-carboxylate

  • Molecular FormulaC18H16N2O7S
  • Average mass404.394 Da
  • Monoisotopic mass404.067810 Da
  • ChemSpider ID2112575

More details:

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

2-Méthyl-5-{[(3-nitrophényl)sulfonyl]amino}-1-benzofurane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Benzofurancarboxylic acid, 2-methyl-5-[[(3-nitrophenyl)sulfonyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 2-methyl-5-{[(3-nitrophenyl)sulfonyl]amino}-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-methyl-5-{[(3-nitrophenyl)sulfonyl]amino}-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
305373-78-8 [RN]
5227-91-8 [RN]
ethyl 2-methyl-5-(3-nitrobenzenesulfonamido)-1-benzofuran-3-carboxylate
ethyl 2-methyl-5-(3-nitrophenylsulfonamido)benzofuran-3-carboxylate
ETHYL 2-METHYL-5-[(3-NITROPHENYL)SULFONYLAMINO]BENZOFURAN-3-CARBOXYLATE
ethyl 2-methyl-5-{[(3-nitrophenyl)sulfonyl]amino}benzo[b]furan-3-carboxylate

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

ZINC03832830 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 572.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.8±3.0 kJ/mol
Flash Point: 300.2±32.9 °C
Index of Refraction: 1.642
Molar Refractivity: 100.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 354.24
ACD/KOC (pH 5.5): 2315.41
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 168.50
ACD/KOC (pH 7.4): 1101.35
Polar Surface Area: 140 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 63.5±3.0 dyne/cm
Molar Volume: 278.0±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.98E-012  (Modified Grain method)
    Subcooled liquid VP: 1.18E-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):  0.5815
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31342 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.45E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.472E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -10.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4788
   Biowin2 (Non-Linear Model)     :   0.3576
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2013  (months      )
   Biowin4 (Primary Survey Model) :   3.3163  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1860
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2995
 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):  1.57E-007 Pa (1.18E-009 mm Hg)
  Log Koa (Koawin est  ): 14.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.1 
       Octanol/air (Koa) model:  52.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.8287 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.169 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    :  6.522E+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 :  3.776E-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 = 2.279 (BCF = 190.2)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  8.45E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.393E+009  hours   (5.806E+007 days)
    Half-Life from Model Lake :  1.52E+010  hours   (6.333E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       0.00436         2.34         1000       
   Water     8.99            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  1.96            1.3e+004     0          
     Persistence Time: 2.76e+003 hr

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