ChemSpider 2D Image | Methyl 5-[(mesitylsulfonyl)amino]-2-methylnaphtho[1,2-b]furan-3-carboxylate | C24H23NO5S

Methyl 5-[(mesitylsulfonyl)amino]-2-methylnaphtho[1,2-b]furan-3-carboxylate

  • Molecular FormulaC24H23NO5S
  • Average mass437.508 Da
  • Monoisotopic mass437.129700 Da
  • ChemSpider ID1855165

More details:

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

5-[(Mésitylsulfonyl)amino]-2-méthylnaphto[1,2-b]furane-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-[(mesitylsulfonyl)amino]-2-methylnaphtho[1,2-b]furan-3-carboxylate [ACD/IUPAC Name]
Methyl-5-[(mesitylsulfonyl)amino]-2-methylnaphtho[1,2-b]furan-3-carboxylat [German] [ACD/IUPAC Name]
Naphtho[1,2-b]furan-3-carboxylic acid, 2-methyl-5-[[(2,4,6-trimethylphenyl)sulfonyl]amino]-, methyl ester [ACD/Index Name]
421580-05-4 [RN]
AC1M8G3I
AGN-PC-0KH3O3
CHEMBL1314588
HMS1799A13
methyl 2-methyl-5-((2,4,6-trimethylphenyl)sulfonamido)naphtho[1,2-b]furan-3-carboxylate
More...

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

AQ-390/40898123 [DBID]
EU-0011373 [DBID]
NCGC00099687-01 [DBID]
ZINC03368407 [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: 609.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.6±3.0 kJ/mol
    Flash Point: 322.6±34.3 °C
    Index of Refraction: 1.649
    Molar Refractivity: 121.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.08
    ACD/LogD (pH 5.5): 5.35
    ACD/BCF (pH 5.5): 6861.33
    ACD/KOC (pH 5.5): 19384.76
    ACD/LogD (pH 7.4): 5.29
    ACD/BCF (pH 7.4): 5980.71
    ACD/KOC (pH 7.4): 16896.81
    Polar Surface Area: 94 Å2
    Polarizability: 48.0±0.5 10-24cm3
    Surface Tension: 55.4±3.0 dyne/cm
    Molar Volume: 332.6±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) =  6.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.96  (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):  0.0004953
       log Kow used: 6.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0013653 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.242E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.38  (KowWin est)
  Log Kaw used:  -9.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9321
   Biowin2 (Non-Linear Model)     :   0.9602
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0731  (months      )
   Biowin4 (Primary Survey Model) :   3.1714  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0219
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2267
 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  ): 15.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  189 
       Octanol/air (Koa) model:  679 
   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 =  25.3082 E-12 cm3/molecule-sec
      Half-Life =     0.423 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.072 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    :  1.571E+006
      Log Koc:  6.196 

 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 = 4.211 (BCF = 1.626e+004)
       log Kow used: 6.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.777E+007  hours   (2.407E+006 days)
    Half-Life from Model Lake : 6.302E+008  hours   (2.626E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.24  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.47  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       0.0603          10.1         1000       
   Water     1.97            1.44e+003    1000       
   Soil      38.1            2.88e+003    1000       
   Sediment  59.8            1.3e+004     0          
     Persistence Time: 4.71e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement