ChemSpider 2D Image | ethyl 5-[(2,4-dimethylphenyl)sulfonylamino]-2-methyl-benzo[g]benzofuran-3-carboxylate | C24H23NO5S

ethyl 5-[(2,4-dimethylphenyl)sulfonylamino]-2-methyl-benzo[g]benzofuran-3-carboxylate

  • Molecular FormulaC24H23NO5S
  • Average mass437.508 Da
  • Monoisotopic mass437.129700 Da
  • ChemSpider ID1000597

More details:

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

305373-89-1 [RN]
AGN-PC-0K1PHM
AKOS002347451
ethyl 5-(2,4-dimethylphenylsulfonamido)-2-methylnaphtho[1,2-b]furan-3-carboxylate
ethyl 5-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate
ethyl 5-{[(2,4-dimethylphenyl)sulfonyl]amino}-2-methylnaphtho[1,2-b]furan-3-carboxylate
FIXMLSJXUQWBBA-UHFFFAOYSA-N
MCULE-1050302264
MolPort-000-655-600
Oprea1_167436
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12090646 [DBID]
ZINC00944083 [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: 607.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.3±3.0 kJ/mol
    Flash Point: 321.3±34.3 °C
    Index of Refraction: 1.648
    Molar Refractivity: 121.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.15
    ACD/LogD (pH 5.5): 5.42
    ACD/BCF (pH 5.5): 7722.26
    ACD/KOC (pH 5.5): 21094.01
    ACD/LogD (pH 7.4): 5.35
    ACD/BCF (pH 7.4): 6563.08
    ACD/KOC (pH 7.4): 17927.63
    Polar Surface Area: 94 Å2
    Polarizability: 48.0±0.5 10-24cm3
    Surface Tension: 55.7±3.0 dyne/cm
    Molar Volume: 332.8±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) =  6.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65E-013  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  0.0005532
       log Kow used: 6.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0013291 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.798E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.32  (KowWin est)
  Log Kaw used:  -8.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.302
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8774
   Biowin2 (Non-Linear Model)     :   0.9313
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1480  (months      )
   Biowin4 (Primary Survey Model) :   3.2399  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0058
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9244
 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):  1.59E-008 Pa (1.19E-010 mm Hg)
  Log Koa (Koawin est  ): 15.302
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  189 
       Octanol/air (Koa) model:  492 
   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 =  22.2800 E-12 cm3/molecule-sec
      Half-Life =     0.480 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.761 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    :  1.752E+006
      Log Koc:  6.244 

 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 = 4.168 (BCF = 1.472e+004)
       log Kow used: 6.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.803E+007  hours   (2.001E+006 days)
    Half-Life from Model Lake : 5.239E+008  hours   (2.183E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.13  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.35  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       0.0662          11.5         1000       
   Water     2.05            1.44e+003    1000       
   Soil      38.9            2.88e+003    1000       
   Sediment  59              1.3e+004     0          
     Persistence Time: 4.68e+003 hr

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