ChemSpider 2D Image | 3-(4-Sulfamoylphenyl)propanoic acid | C9H11NO4S

3-(4-Sulfamoylphenyl)propanoic acid

  • Molecular FormulaC9H11NO4S
  • Average mass229.253 Da
  • Monoisotopic mass229.040878 Da
  • ChemSpider ID2413463

More details:






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

3-(4-Sulfamoylphenyl)propanoic acid [ACD/IUPAC Name]
3-(4-Sulfamoylphenyl)propansäure [German] [ACD/IUPAC Name]
3-[4-(aminosulfonyl)phenyl]propanoic acid
90610-69-8 [RN]
Acide 3-(4-sulfamoylphényl)propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 4-(aminosulfonyl)- [ACD/Index Name]
[90610-69-8] [RN]
3-(4-Sulfamoylphenyl)propanoicacid
3-(4-Sulfamoyl-phenyl)-propionic acid
3-(4-sulfamoyl-phenyl)-propionicacid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 12384209 [DBID]
CCRIS 4693 [DBID]
MFCD06659895 [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: 459.0±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.8±3.0 kJ/mol
    Flash Point: 231.4±29.3 °C
    Index of Refraction: 1.589
    Molar Refractivity: 54.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.05
    ACD/LogD (pH 5.5): -0.68
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.48
    ACD/LogD (pH 7.4): -2.48
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 106 Å2
    Polarizability: 21.7±0.5 10-24cm3
    Surface Tension: 61.0±3.0 dyne/cm
    Molar Volume: 162.3±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) =  0.66
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  405.11  (Adapted Stein & Brown method)
        Melting Pt (deg C):  168.27  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.08E-007  (Modified Grain method)
        Subcooled liquid VP: 6.24E-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):  2.071e+004
           log Kow used: 0.66 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  11433 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 :   4.60E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.030E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.66  (KowWin est)
      Log Kaw used:  -9.726  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.386
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7658
       Biowin2 (Non-Linear Model)     :   0.7258
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9823  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8340  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2379
       Biowin6 (MITI Non-Linear Model):   0.1022
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5453
     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):  0.000832 Pa (6.24E-006 mm Hg)
      Log Koa (Koawin est  ): 10.386
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00361 
           Octanol/air (Koa) model:  0.00597 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.115 
           Mackay model           :  0.224 
           Octanol/air (Koa) model:  0.323 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   3.5663 E-12 cm3/molecule-sec
          Half-Life =     2.999 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    35.990 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.17 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  43.38
          Log Koc:  1.637 
    
     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: 0.66 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.6E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.927E+008  hours   (8.03E+006 days)
        Half-Life from Model Lake : 2.102E+009  hours   (8.76E+007 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       0.000123        72           1000       
       Water     36.7            360          1000       
       Soil      63.2            720          1000       
       Sediment  0.0701          3.24e+003    0          
         Persistence Time: 594 hr
    
    
    
    
                        

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