ChemSpider 2D Image | N-[(2,3,5,6-Tetramethylphenyl)sulfonyl]-beta-alanine | C13H19NO4S

N-[(2,3,5,6-Tetramethylphenyl)sulfonyl]-β-alanine

  • Molecular FormulaC13H19NO4S
  • Average mass285.359 Da
  • Monoisotopic mass285.103485 Da
  • ChemSpider ID842725

More details:

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

3-{[(2,3,5,6-tetramethylphenyl)sulfonyl]amino}propanoic acid
N-[(2,3,5,6-Tetramethylphenyl)sulfonyl]-β-alanin [German] [ACD/IUPAC Name]
N-[(2,3,5,6-Tetramethylphenyl)sulfonyl]-β-alanine [ACD/IUPAC Name]
N-[(2,3,5,6-Tétraméthylphényl)sulfonyl]-β-alanine [French] [ACD/IUPAC Name]
β-Alanine, N-[(2,3,5,6-tetramethylphenyl)sulfonyl]- [ACD/Index Name]
3-((2,3,5,6-tetramethylphenyl)sulfonamido)propanoic acid
3-([(2,3,5,6-TETRAMETHYLPHENYL)SULFONYL]AMINO)PROPANOIC ACID
3-(2,3,5,6-tetramethylbenzenesulfonamido)propanoic acid
3-(2,3,5,6-Tetramethyl-benzenesulfonylamino)-propionic acid
3-(2,3,5,6-tetramethylphenylsulfonamido)propanoic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 499.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 80.8±3.0 kJ/mol
    Flash Point: 255.6±31.5 °C
    Index of Refraction: 1.542
    Molar Refractivity: 73.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.62
    ACD/LogD (pH 5.5): 0.83
    ACD/BCF (pH 5.5): 1.15
    ACD/KOC (pH 5.5): 15.11
    ACD/LogD (pH 7.4): -0.92
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 92 Å2
    Polarizability: 29.0±0.5 10-24cm3
    Surface Tension: 46.3±3.0 dyne/cm
    Molar Volume: 232.8±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-008  (Modified Grain method)
    Subcooled liquid VP: 7.57E-007 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):  159.5
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  266.69 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 :   1.36E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.719E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -9.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9031
   Biowin2 (Non-Linear Model)     :   0.8708
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6338  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5475  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3173
   Biowin6 (MITI Non-Linear Model):   0.0855
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5077
 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):  0.000101 Pa (7.57E-007 mm Hg)
  Log Koa (Koawin est  ): 12.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0297 
       Octanol/air (Koa) model:  0.26 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.518 
       Mackay model           :  0.704 
       Octanol/air (Koa) model:  0.954 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.8790 E-12 cm3/molecule-sec
      Half-Life =     0.634 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.611 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  285.1
      Log Koc:  2.455 

 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: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.272E+007  hours   (3.03E+006 days)
    Half-Life from Model Lake : 7.933E+008  hours   (3.306E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       0.000264        15.2         1000       
   Water     14              900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.194           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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