ChemSpider 2D Image | 3-Amino-4-phenoxy-5-sulfamoylbenoic acid | C13H12N2O5S

3-Amino-4-phenoxy-5-sulfamoylbenoic acid

  • Molecular FormulaC13H12N2O5S
  • Average mass308.310 Da
  • Monoisotopic mass308.046692 Da
  • ChemSpider ID107075

More details:






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

248-971-1 [EINECS]
28328-54-3 [RN]
3-Amino-4-phenoxy-5-sulfamoylbenoic acid
3-Amino-4-phenoxy-5-sulfamoylbenzoesäure [German] [ACD/IUPAC Name]
3-Amino-4-phenoxy-5-sulfamoylbenzoic acid [ACD/IUPAC Name]
3-amino-5-(aminosulfonyl)-4-phenoxybenzoic acid
Acide 3-amino-4-phénoxy-5-sulfamoylbenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-amino-5-(aminosulfonyl)-4-phenoxy- [ACD/Index Name]
1072125-54-2 [RN]
3-(1-(benzyloxycarbonyl)piperidin-3-yl)-3-(tert-butoxycarbonyl)propanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 555.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.0±3.0 kJ/mol
    Flash Point: 289.6±32.9 °C
    Index of Refraction: 1.663
    Molar Refractivity: 75.5±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 5
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: -0.11
    ACD/LogD (pH 5.5): -0.56
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.35
    ACD/LogD (pH 7.4): -1.99
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 141 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 72.1±3.0 dyne/cm
    Molar Volume: 203.8±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) =  0.55
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  520.68  (Adapted Stein & Brown method)
        Melting Pt (deg C):  222.26  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.36E-011  (Modified Grain method)
        Subcooled liquid VP: 8.2E-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):  3712
           log Kow used: 0.55 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  355.77 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 :   6.57E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.951E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.55  (KowWin est)
      Log Kaw used:  -14.571  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.121
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8039
       Biowin2 (Non-Linear Model)     :   0.9606
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4347  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3843  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2670
       Biowin6 (MITI Non-Linear Model):   0.0478
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5520
     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):  1.09E-006 Pa (8.2E-009 mm Hg)
      Log Koa (Koawin est  ): 15.121
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.74 
           Octanol/air (Koa) model:  324 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.99 
           Mackay model           :  0.995 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  11.7190 E-12 cm3/molecule-sec
          Half-Life =     0.913 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    10.953 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  57
          Log Koc:  1.756 
    
     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: 0.55 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.57E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.565E+013  hours   (6.52E+011 days)
        Half-Life from Model Lake : 1.707E+014  hours   (7.112E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.86  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.77  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       1.42e-007       21.9         1000       
       Water     44.1            900          1000       
       Soil      55.8            1.8e+003     1000       
       Sediment  0.0877          8.1e+003     0          
         Persistence Time: 1e+003 hr
    
    
    
    
                        

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