ChemSpider 2D Image | MFCD00418641 | C15H15NO4S

MFCD00418641

  • Molecular FormulaC15H15NO4S
  • Average mass305.349 Da
  • Monoisotopic mass305.072174 Da
  • ChemSpider ID644637

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

2-(Toluene-4-sulfonylamino)-benzoic acid methyl ester
2-{[(4-Méthylphényl)sulfonyl]amino}benzoate de méthyle [French] [ACD/IUPAC Name]
50998-74-8 [RN]
Benzoic acid, 2-[[(4-methylphenyl)sulfonyl]amino]-, methyl ester [ACD/Index Name]
METHYL 2-[[(4-METHYLPHENYL)SULFONYL]AMINO]BENZOATE
Methyl 2-{[(4-methylphenyl)sulfonyl]amino}benzoate [ACD/IUPAC Name]
Methyl-2-{[(4-methylphenyl)sulfonyl]amino}benzoat [German] [ACD/IUPAC Name]
MFCD00418641
[50998-74-8] [RN]
2-[(4-methylphenyl)sulfonylamino]benzoic acid methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01844880 [DBID]
EU-0039799 [DBID]
ZINC00168322 [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: 456.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.6±3.0 kJ/mol
    Flash Point: 229.8±31.5 °C
    Index of Refraction: 1.600
    Molar Refractivity: 79.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.14
    ACD/LogD (pH 5.5): 3.75
    ACD/BCF (pH 5.5): 417.83
    ACD/KOC (pH 5.5): 2613.64
    ACD/LogD (pH 7.4): 3.64
    ACD/BCF (pH 7.4): 322.15
    ACD/KOC (pH 7.4): 2015.16
    Polar Surface Area: 81 Å2
    Polarizability: 31.6±0.5 10-24cm3
    Surface Tension: 52.9±3.0 dyne/cm
    Molar Volume: 232.7±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-008  (Modified Grain method)
    Subcooled liquid VP: 1.12E-006 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):  30.44
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.468 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.210E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -7.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8310
   Biowin2 (Non-Linear Model)     :   0.9654
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5897  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5676  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2551
   Biowin6 (MITI Non-Linear Model):   0.0721
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2068
 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):  0.000149 Pa (1.12E-006 mm Hg)
  Log Koa (Koawin est  ): 10.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0201 
       Octanol/air (Koa) model:  0.0037 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.42 
       Mackay model           :  0.616 
       Octanol/air (Koa) model:  0.228 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.1469 E-12 cm3/molecule-sec
      Half-Life =     0.706 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.474 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.518 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  833.8
      Log Koc:  2.921 

 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 = 1.621 (BCF = 41.81)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.163E+005  hours   (2.568E+004 days)
    Half-Life from Model Lake : 6.724E+006  hours   (2.802E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       0.0233          16.9         1000       
   Water     13              900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.304           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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