ChemSpider 2D Image | 4-CARBOXY-4-PHENYL-1-P-TOSYLPIPERIDINE | C19H21NO4S

4-CARBOXY-4-PHENYL-1-P-TOSYLPIPERIDINE

  • Molecular FormulaC19H21NO4S
  • Average mass359.439 Da
  • Monoisotopic mass359.119141 Da
  • ChemSpider ID89178

More details:

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

1-(4-Methylphenylsulphonyl)-4-phenylpiperidine-4-carboxylic acid
1-[(4-Methylphenyl)sulfonyl]-4-phenyl-4-piperidincarbonsäure [German] [ACD/IUPAC Name]
1-[(4-Methylphenyl)sulfonyl]-4-phenyl-4-piperidinecarboxylic acid [ACD/IUPAC Name]
1-[(4-methylphenyl)sulfonyl]-4-phenylpiperidine-4-carboxylic acid
282-549-8 [EINECS]
4-CARBOXY-4-PHENYL-1-P-TOSYLPIPERIDINE
4-Piperidinecarboxylic acid, 1-[(4-methylphenyl)sulfonyl]-4-phenyl- [ACD/Index Name]
84255-02-7 [RN]
Acide 1-[(4-méthylphényl)sulfonyl]-4-phényl-4-pipéridinecarboxylique [French] [ACD/IUPAC Name]
1-((4-methylphenyl)sulfonyl)-4-phenyl-4-piperidinecarboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00023667 [DBID]
AIDS048028 [DBID]
AIDS-048028 [DBID]
NCGC00014445 [DBID]
NCI60_001226 [DBID]
NCIStruc1_001597 [DBID]
NCIStruc2_001969 [DBID]
NSC163116 [DBID]
NSC-163116 [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: 557.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.3±3.0 kJ/mol
    Flash Point: 290.9±32.9 °C
    Index of Refraction: 1.614
    Molar Refractivity: 96.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.67
    ACD/LogD (pH 5.5): 1.84
    ACD/BCF (pH 5.5): 6.09
    ACD/KOC (pH 5.5): 44.87
    ACD/LogD (pH 7.4): 0.13
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 83 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 54.9±3.0 dyne/cm
    Molar Volume: 275.9±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.97E-011  (Modified Grain method)
    Subcooled liquid VP: 9.87E-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):  15.55
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6738 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 :   1.39E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.424E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -10.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6479
   Biowin2 (Non-Linear Model)     :   0.3102
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5045  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4976  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0859
   Biowin6 (MITI Non-Linear Model):   0.0183
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8039
 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):  1.32E-006 Pa (9.87E-009 mm Hg)
  Log Koa (Koawin est  ): 13.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28 
       Octanol/air (Koa) model:  11.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.2342 E-12 cm3/molecule-sec
      Half-Life =     0.354 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.245 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.071E+004
      Log Koc:  4.030 

 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: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.986E+008  hours   (3.327E+007 days)
    Half-Life from Model Lake : 8.712E+009  hours   (3.63E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       0.00135         8.49         1000       
   Water     11.7            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.738           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

    Click to predict properties on the Chemicalize site


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