ChemSpider 2D Image | Methyl 2-[(1-naphthylsulfonyl)amino]benzoate | C18H15NO4S

Methyl 2-[(1-naphthylsulfonyl)amino]benzoate

  • Molecular FormulaC18H15NO4S
  • Average mass341.381 Da
  • Monoisotopic mass341.072174 Da
  • ChemSpider ID834936

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

2-[(1-Naphtylsulfonyl)amino]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(1-naphthalenylsulfonyl)amino]-, methyl ester [ACD/Index Name]
Methyl 2-[(1-naphthylsulfonyl)amino]benzoate [ACD/IUPAC Name]
Methyl-2-[(1-naphthylsulfonyl)amino]benzoat [German] [ACD/IUPAC Name]
663595-72-0 [RN]
AC1LIV5W
AGN-PC-0JYMOM
AKOS002384237
MCULE-8418804488
methyl 2-(naphthalen-1-ylsulfonylamino)benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-390/42134434 [DBID]
ZINC00572692 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 532.4±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.8±3.0 kJ/mol
    Flash Point: 275.8±30.7 °C
    Index of Refraction: 1.661
    Molar Refractivity: 92.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.91
    ACD/LogD (pH 5.5): 4.39
    ACD/BCF (pH 5.5): 1268.47
    ACD/KOC (pH 5.5): 5786.95
    ACD/LogD (pH 7.4): 4.27
    ACD/BCF (pH 7.4): 974.72
    ACD/KOC (pH 7.4): 4446.83
    Polar Surface Area: 81 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 58.9±3.0 dyne/cm
    Molar Volume: 250.6±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01E-010  (Modified Grain method)
    Subcooled liquid VP: 3.71E-008 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):  5.402
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.6951 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.334E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -8.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7592
   Biowin2 (Non-Linear Model)     :   0.9038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5850  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5842  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1311
   Biowin6 (MITI Non-Linear Model):   0.0281
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1214
 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):  4.95E-006 Pa (3.71E-008 mm Hg)
  Log Koa (Koawin est  ): 11.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.606 
       Octanol/air (Koa) model:  0.178 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  0.934 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.5406 E-12 cm3/molecule-sec
      Half-Life =     0.577 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.923 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5835
      Log Koc:  3.766 

 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 = 2.105 (BCF = 127.5)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.359E+006  hours   (3.066E+005 days)
    Half-Life from Model Lake : 8.028E+007  hours   (3.345E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       0.0326          13.8         1000       
   Water     11.8            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.19            8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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