ChemSpider 2D Image | 2-Methoxy-5-(3-pyridinylsulfamoyl)benzoic acid | C13H12N2O5S

2-Methoxy-5-(3-pyridinylsulfamoyl)benzoic acid

  • Molecular FormulaC13H12N2O5S
  • Average mass308.310 Da
  • Monoisotopic mass308.046692 Da
  • ChemSpider ID620359

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

2-Methoxy-5-(3-pyridinylsulfamoyl)benzoesäure [German] [ACD/IUPAC Name]
2-Methoxy-5-(3-pyridinylsulfamoyl)benzoic acid [ACD/IUPAC Name]
Acide 2-méthoxy-5-(3-pyridinylsulfamoyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-methoxy-5-[(3-pyridinylamino)sulfonyl]- [ACD/Index Name]
2-methoxy-5-(N-(pyridin-3-yl)sulfamoyl)benzoic acid
2-methoxy-5-(pyridin-3-ylsulfamoyl)benzoic acid
2-Methoxy-5-(pyridin-3-ylsulfamoyl)-benzoic acid
2-methoxy-5-[(3-pyridinylamino)sulfonyl]benzoic acid
2-methoxy-5-[(3-pyridylamino)sulfonyl]benzoic acid
326882-49-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03352926 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.5±0.1 g/cm3
    Boiling Point: 546.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.9±3.0 kJ/mol
    Flash Point: 284.4±32.9 °C
    Index of Refraction: 1.633
    Molar Refractivity: 74.4±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.32
    ACD/LogD (pH 5.5): -0.22
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.01
    ACD/LogD (pH 7.4): -1.44
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 114 Å2
    Polarizability: 29.5±0.5 10-24cm3
    Surface Tension: 68.8±3.0 dyne/cm
    Molar Volume: 208.3±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) =  1.06
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  486.07  (Adapted Stein & Brown method)
        Melting Pt (deg C):  206.09  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.45E-010  (Modified Grain method)
        Subcooled liquid VP: 6.16E-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):  1356
           log Kow used: 1.06 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  6564.3 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.63E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.229E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.06  (KowWin est)
      Log Kaw used:  -13.829  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.889
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7550
       Biowin2 (Non-Linear Model)     :   0.8407
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3334  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4690  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3916
       Biowin6 (MITI Non-Linear Model):   0.0991
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.1732
     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):  8.21E-006 Pa (6.16E-008 mm Hg)
      Log Koa (Koawin est  ): 14.889
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.365 
           Octanol/air (Koa) model:  190 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.93 
           Mackay model           :  0.967 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  11.1466 E-12 cm3/molecule-sec
          Half-Life =     0.960 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    11.515 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  68.49
          Log Koc:  1.836 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
        Rate constants can NOT be estimated for this structure!
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 1.06 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.63E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.832E+012  hours   (1.18E+011 days)
        Half-Life from Model Lake :  3.09E+013  hours   (1.287E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.89  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.80  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       9.54e-008       23           1000       
       Water     39.9            900          1000       
       Soil      60              1.8e+003     1000       
       Sediment  0.0854          8.1e+003     0          
         Persistence Time: 1.07e+003 hr
    
    
    
    
                        

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