ChemSpider 2D Image | Methyl 5-{[(4-isopropylphenyl)sulfonyl]amino}-2-methylnaphtho[1,2-b]furan-3-carboxylate | C24H23NO5S

Methyl 5-{[(4-isopropylphenyl)sulfonyl]amino}-2-methylnaphtho[1,2-b]furan-3-carboxylate

  • Molecular FormulaC24H23NO5S
  • Average mass437.508 Da
  • Monoisotopic mass437.129700 Da
  • ChemSpider ID1552450

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

5-{[(4-Isopropylphényl)sulfonyl]amino}-2-méthylnaphto[1,2-b]furane-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-{[(4-isopropylphenyl)sulfonyl]amino}-2-methylnaphtho[1,2-b]furan-3-carboxylate [ACD/IUPAC Name]
Methyl-5-{[(4-isopropylphenyl)sulfonyl]amino}-2-methylnaphtho[1,2-b]furan-3-carboxylat [German] [ACD/IUPAC Name]
Naphtho[1,2-b]furan-3-carboxylic acid, 2-methyl-5-[[[4-(1-methylethyl)phenyl]sulfonyl]amino]-, methyl ester [ACD/Index Name]
518032-43-4 [RN]
AC1M0ZAD
AGN-PC-0KBO2X
AKOS001041129
CNFAPVOWCWDDTI-UHFFFAOYSA-N
MCULE-6234499490
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-390/41640322 [DBID]
ZINC02502145 [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: 594.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.6±3.0 kJ/mol
    Flash Point: 313.1±32.9 °C
    Index of Refraction: 1.646
    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: 6.04
    ACD/LogD (pH 5.5): 5.24
    ACD/BCF (pH 5.5): 5599.92
    ACD/KOC (pH 5.5): 16755.81
    ACD/LogD (pH 7.4): 5.14
    ACD/BCF (pH 7.4): 4525.15
    ACD/KOC (pH 7.4): 13539.92
    Polar Surface Area: 94 Å2
    Polarizability: 48.0±0.5 10-24cm3
    Surface Tension: 55.0±3.0 dyne/cm
    Molar Volume: 333.8±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) =  6.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.09E-013  (Modified Grain method)
    Subcooled liquid VP: 1.82E-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):  0.0007139
       log Kow used: 6.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0021684 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.911E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.19  (KowWin est)
  Log Kaw used:  -8.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.093
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8228
   Biowin2 (Non-Linear Model)     :   0.8839
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2228  (months      )
   Biowin4 (Primary Survey Model) :   3.3084  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1388
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5428
 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):  2.43E-008 Pa (1.82E-010 mm Hg)
  Log Koa (Koawin est  ): 15.093
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  124 
       Octanol/air (Koa) model:  304 
   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 =  20.7469 E-12 cm3/molecule-sec
      Half-Life =     0.516 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.187 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 :  3.998E-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 = 4.068 (BCF = 1.17e+004)
       log Kow used: 6.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.002E+007  hours   (1.668E+006 days)
    Half-Life from Model Lake : 4.366E+008  hours   (1.819E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.81  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.04  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       0.0691          12.4         1000       
   Water     2.28            1.44e+003    1000       
   Soil      40.5            2.88e+003    1000       
   Sediment  57.1            1.3e+004     0          
     Persistence Time: 4.57e+003 hr

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