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Search term: MF = 'C_{13}H_{17}NO_{4}S'
ChemSpider 2D Image | 4-(4-METHYLPIPERIDIN-1-YLSULFONYL)BENZOIC ACID | C13H17NO4S

4-(4-METHYLPIPERIDIN-1-YLSULFONYL)BENZOIC ACID

  • Molecular FormulaC13H17NO4S
  • Average mass283.343 Da
  • Monoisotopic mass283.087830 Da
  • ChemSpider ID688865

More details:

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

385381-42-0 [RN]
4-(4-METHYLPIPERIDIN-1-YLSULFONYL)BENZOIC ACID
4-[(4-Methyl-1-piperidinyl)sulfonyl]benzoesäure [German] [ACD/IUPAC Name]
4-[(4-Methyl-1-piperidinyl)sulfonyl]benzoic acid [ACD/IUPAC Name]
4-[(4-Methylpiperidin-1-yl)sulfonyl]benzoic acid
Acide 4-[(4-méthyl-1-pipéridinyl)sulfonyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(4-methyl-1-piperidinyl)sulfonyl]- [ACD/Index Name]
4-((4-methylpiperidin-1-yl)sulfonyl)benzoic acid
4-(4-methylpiperidin-1-yl)sulfonylbenzoic acid
4-(4-Methyl-piperidine-1-sulfonyl)-benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/40776075 [DBID]
BAS 02992726 [DBID]
MFCD02743331 [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: 459.4±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.9±3.0 kJ/mol
    Flash Point: 231.6±29.3 °C
    Index of Refraction: 1.571
    Molar Refractivity: 71.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.67
    ACD/LogD (pH 5.5): 0.95
    ACD/BCF (pH 5.5): 1.14
    ACD/KOC (pH 5.5): 11.82
    ACD/LogD (pH 7.4): -0.30
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 83 Å2
    Polarizability: 28.3±0.5 10-24cm3
    Surface Tension: 50.4±3.0 dyne/cm
    Molar Volume: 217.3±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-008  (Modified Grain method)
    Subcooled liquid VP: 8.95E-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):  74.74
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84.298 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 :   5.61E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.727E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -8.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7895
   Biowin2 (Non-Linear Model)     :   0.8034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6609  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4467  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3708
   Biowin6 (MITI Non-Linear Model):   0.1309
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1998
 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):  0.000119 Pa (8.95E-007 mm Hg)
  Log Koa (Koawin est  ): 11.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0251 
       Octanol/air (Koa) model:  0.0548 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.476 
       Mackay model           :  0.668 
       Octanol/air (Koa) model:  0.814 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9708 E-12 cm3/molecule-sec
      Half-Life =     0.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.589 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.572 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  288.9
      Log Koc:  2.461 

 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: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  5.61E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.757E+007  hours   (7.32E+005 days)
    Half-Life from Model Lake : 1.916E+008  hours   (7.985E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       0.00099         9.18         1000       
   Water     14.3            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  0.176           8.1e+003     0          
     Persistence Time: 1.71e+003 hr

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