ChemSpider 2D Image | 2-Amino-5-(4-methoxy-phenylsulfamoyl)-benzoic acid | C14H14N2O5S

2-Amino-5-(4-methoxy-phenylsulfamoyl)-benzoic acid

  • Molecular FormulaC14H14N2O5S
  • Average mass322.336 Da
  • Monoisotopic mass322.062347 Da
  • ChemSpider ID1760844

More details:

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

2-Amino-5-(4-methoxy-phenylsulfamoyl)-benzoic acid
2-Amino-5-[(4-methoxyphenyl)sulfamoyl]benzoesäure [German] [ACD/IUPAC Name]
2-Amino-5-[(4-methoxyphenyl)sulfamoyl]benzoic acid [ACD/IUPAC Name]
Acide 2-amino-5-[(4-méthoxyphényl)sulfamoyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-amino-5-[[(4-methoxyphenyl)amino]sulfonyl]- [ACD/Index Name]
MFCD03480280 [MDL number]
2-Amino-5-(2-hydroxyethyl)pyrimidin-4-ol
519153-01-6 [RN]

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

MLS000060592 [DBID]
SMR000061440 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 567.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 89.6±3.0 kJ/mol
    Flash Point: 296.8±32.9 °C
    Index of Refraction: 1.659
    Molar Refractivity: 80.2±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.18
    ACD/LogD (pH 5.5): -0.03
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.84
    ACD/LogD (pH 7.4): -1.12
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 127 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 71.6±3.0 dyne/cm
    Molar Volume: 217.4±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.31E-011  (Modified Grain method)
    Subcooled liquid VP: 7.07E-009 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):  151.1
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1687 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.80E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.490E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -14.397  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6691
   Biowin2 (Non-Linear Model)     :   0.7677
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3816  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3592  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2256
   Biowin6 (MITI Non-Linear Model):   0.0330
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2543
 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):  9.43E-007 Pa (7.07E-009 mm Hg)
  Log Koa (Koawin est  ): 16.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.18 
       Octanol/air (Koa) model:  7.36E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.7706 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.744 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  110.9
      Log Koc:  2.045 

 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: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  9.8E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.073E+013  hours   (4.469E+011 days)
    Half-Life from Model Lake :  1.17E+014  hours   (4.876E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       1.7e-007        5.49         1000       
   Water     21.6            900          1000       
   Soil      78.3            1.8e+003     1000       
   Sediment  0.0921          8.1e+003     0          
     Persistence Time: 1.46e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement