ChemSpider 2D Image | 2-(5-tert-Butyl-2,3-dimethyl-benzenesulfonylamino)-benzoic acid | C19H23NO4S

2-(5-tert-Butyl-2,3-dimethyl-benzenesulfonylamino)-benzoic acid

  • Molecular FormulaC19H23NO4S
  • Average mass361.455 Da
  • Monoisotopic mass361.134766 Da
  • ChemSpider ID1094543

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

2-({[2,3-Dimethyl-5-(2-methyl-2-propanyl)phenyl]sulfonyl}amino)benzoesäure [German] [ACD/IUPAC Name]
2-({[2,3-Dimethyl-5-(2-methyl-2-propanyl)phenyl]sulfonyl}amino)benzoic acid [ACD/IUPAC Name]
2-(5-tert-Butyl-2,3-dimethyl-benzenesulfonylamino)-benzoic acid
Acide 2-({[2,3-diméthyl-5-(2-méthyl-2-propanyl)phényl]sulfonyl}amino)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[[5-(1,1-dimethylethyl)-2,3-dimethylphenyl]sulfonyl]amino]- [ACD/Index Name]
2-({[5-(tert-butyl)-2,3-dimethylphenyl]sulfonyl}amino)benzoic acid
2-(5-(tert-butyl)-2,3-dimethylphenylsulfonamido)benzoic acid
2-(5-tert-butyl-2,3-dimethylbenzenesulfonamido)benzoic acid
2-[(5-tert-butyl-2,3-dimethylphenyl)sulfonylamino]benzoic acid
2-{[(5-tert-butyl-2,3-dimethylphenyl)sulfonyl]amino}benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-390/42130901 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 528.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.5±3.0 kJ/mol
    Flash Point: 273.3±32.9 °C
    Index of Refraction: 1.590
    Molar Refractivity: 98.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.99
    ACD/LogD (pH 5.5): 3.59
    ACD/BCF (pH 5.5): 100.15
    ACD/KOC (pH 5.5): 241.78
    ACD/LogD (pH 7.4): 2.56
    ACD/BCF (pH 7.4): 9.39
    ACD/KOC (pH 7.4): 22.66
    Polar Surface Area: 92 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 290.3±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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.55E-011  (Modified Grain method)
    Subcooled liquid VP: 1.14E-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):  0.201
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14331 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 :   1.47E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.260E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -9.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6777
   Biowin2 (Non-Linear Model)     :   0.4328
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1264  (months      )
   Biowin4 (Primary Survey Model) :   3.0435  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2148
   Biowin6 (MITI Non-Linear Model):   0.0248
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7874
 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):  1.52E-006 Pa (1.14E-008 mm Hg)
  Log Koa (Koawin est  ): 14.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97 
       Octanol/air (Koa) model:  61.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.0280 E-12 cm3/molecule-sec
      Half-Life =     0.534 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.409 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1877
      Log Koc:  3.273 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.572E+007  hours   (3.155E+006 days)
    Half-Life from Model Lake : 8.261E+008  hours   (3.442E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              82.65  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.94  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       0.00578         12.8         1000       
   Water     5.48            1.44e+003    1000       
   Soil      69.9            2.88e+003    1000       
   Sediment  24.6            1.3e+004     0          
     Persistence Time: 3.69e+003 hr

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