ChemSpider 2D Image | 3-{[(4-Chlorophenyl)sulfonyl]amino}-3-[4-(2-methyl-2-propanyl)phenyl]propanoic acid | C19H22ClNO4S

3-{[(4-Chlorophenyl)sulfonyl]amino}-3-[4-(2-methyl-2-propanyl)phenyl]propanoic acid

  • Molecular FormulaC19H22ClNO4S
  • Average mass395.900 Da
  • Monoisotopic mass395.095795 Da
  • ChemSpider ID4102678

More details:

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

3-{[(4-Chlorophenyl)sulfonyl]amino}-3-[4-(2-methyl-2-propanyl)phenyl]propanoic acid [ACD/IUPAC Name]
3-{[(4-Chlorphenyl)sulfonyl]amino}-3-[4-(2-methyl-2-propanyl)phenyl]propansäure [German] [ACD/IUPAC Name]
Acide 3-{[(4-chlorophényl)sulfonyl]amino}-3-[4-(2-méthyl-2-propanyl)phényl]propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, β-[[(4-chlorophenyl)sulfonyl]amino]-4-(1,1-dimethylethyl)- [ACD/Index Name]
3-(4-TERT-BUTYLPHENYL)-3-(4-CHLOROBENZENESULFONAMIDO)PROPANOIC ACID
3-(4-tert-Butyl-phenyl)-3-(4-chloro-benzenesulfonylamino)-propionic acid
3-(4-tert-butylphenyl)-3-{[(4-chlorophenyl)sulfonyl]amino}propanoic acid
3-[4-(tert-butyl)phenyl]-3-{[(4-chlorophenyl)sulfonyl]amino}propanoic acid

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

A3666/0155417 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 552.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.6±3.0 kJ/mol
Flash Point: 287.8±32.9 °C
Index of Refraction: 1.583
Molar Refractivity: 102.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.21
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 23.63
ACD/KOC (pH 5.5): 123.89
ACD/LogD (pH 7.4): 0.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.33
Polar Surface Area: 92 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 307.8±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.13E-011  (Modified Grain method)
    Subcooled liquid VP: 5.75E-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):  0.6806
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0513 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 :   1.41E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.161E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -10.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.009
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2654
   Biowin2 (Non-Linear Model)     :   0.0033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2702  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3433  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1041
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6567
 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):  7.67E-007 Pa (5.75E-009 mm Hg)
  Log Koa (Koawin est  ): 15.009
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.91 
       Octanol/air (Koa) model:  251 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.9179 E-12 cm3/molecule-sec
      Half-Life =     0.358 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.290 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.666E+004
      Log Koc:  4.222 

 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: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.262E+008  hours   (3.443E+007 days)
    Half-Life from Model Lake : 9.013E+009  hours   (3.755E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       0.00208         8.58         1000       
   Water     9.17            900          1000       
   Soil      78.2            1.8e+003     1000       
   Sediment  12.7            8.1e+003     0          
     Persistence Time: 2.09e+003 hr

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