ChemSpider 2D Image | 4-({[(2,3,5,6-Tetramethylphenyl)sulfonyl]amino}methyl)benzoic acid | C18H21NO4S

4-({[(2,3,5,6-Tetramethylphenyl)sulfonyl]amino}methyl)benzoic acid

  • Molecular FormulaC18H21NO4S
  • Average mass347.429 Da
  • Monoisotopic mass347.119141 Da
  • ChemSpider ID744901

More details:

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

4-({[(2,3,5,6-Tetramethylphenyl)sulfonyl]amino}methyl)benzoesäure [German] [ACD/IUPAC Name]
4-({[(2,3,5,6-Tetramethylphenyl)sulfonyl]amino}methyl)benzoic acid [ACD/IUPAC Name]
Acide 4-({[(2,3,5,6-tétraméthylphényl)sulfonyl]amino}méthyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[(2,3,5,6-tetramethylphenyl)sulfonyl]amino]methyl]- [ACD/Index Name]
4-(((2,3,5,6-tetramethylphenyl)sulfonamido)methyl)benzoic acid
4-(([(2,3,5,6-TETRAMETHYLPHENYL)SULFONYL]AMINO)METHYL)BENZOIC ACID
4-((2,3,5,6-tetramethylphenylsulfonamido)methyl)benzoic acid
4-({[(2,3,5,6-tetramethylphenyl)sulfonyl]amino}methyl)benzoicacid
4-(2,3,5,6-tetramethylbenzenesulfonamidomethyl)benzoic acid
4-(2,3,5,6-Tetramethylphenylsulfonylaminomethyl)benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-750/42501897 [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: 573.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.4±3.0 kJ/mol
Flash Point: 300.6±32.9 °C
Index of Refraction: 1.585
Molar Refractivity: 93.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.27
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 74.50
ACD/KOC (pH 5.5): 304.37
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 2.29
ACD/KOC (pH 7.4): 9.34
Polar Surface Area: 92 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 278.4±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.56E-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):  0.7357
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31707 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 :   2.23E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.940E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -10.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9777
   Biowin2 (Non-Linear Model)     :   0.9430
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2199  (months      )
   Biowin4 (Primary Survey Model) :   3.0801  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2067
   Biowin6 (MITI Non-Linear Model):   0.0338
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8699
 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  ): 14.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97 
       Octanol/air (Koa) model:  110 
   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 =  15.8135 E-12 cm3/molecule-sec
      Half-Life =     0.676 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.117 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    :  5840
      Log Koc:  3.766 

 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: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.894E+008  hours   (2.039E+007 days)
    Half-Life from Model Lake : 5.339E+009  hours   (2.224E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       0.00108         16.2         1000       
   Water     7.43            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  9.46            1.3e+004     0          
     Persistence Time: 3.15e+003 hr

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