ChemSpider 2D Image | 1-(8-Quinolinylsulfonyl)-4-piperidinecarboxylic acid | C15H16N2O4S

1-(8-Quinolinylsulfonyl)-4-piperidinecarboxylic acid

  • Molecular FormulaC15H16N2O4S
  • Average mass320.363 Da
  • Monoisotopic mass320.083069 Da
  • ChemSpider ID604928

More details:

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

1-(8-Chinolinylsulfonyl)-4-piperidincarbonsäure [German] [ACD/IUPAC Name]
1-(8-Quinolinylsulfonyl)-4-piperidinecarboxylic acid [ACD/IUPAC Name]
1-(quinolin-8-ylsulfonyl)piperidine-4-carboxylic acid
4-Piperidinecarboxylic acid, 1-(8-quinolinylsulfonyl)- [ACD/Index Name]
Acide 1-(8-quinoléinylsulfonyl)-4-pipéridinecarboxylique [French] [ACD/IUPAC Name]
1-(8-quinolylsulfonyl)piperidine-4-carboxylic acid
1-(quinoline-8-sulfonyl)piperidine-4-carboxylic acid
1-(Quinoline-8-sulfonyl)-piperidine-4-carboxylic acid
112632-96-9 [RN]
147958-99-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03352975 [DBID]
IFLab1_003740 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 570.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 90.0±3.0 kJ/mol
    Flash Point: 298.5±32.9 °C
    Index of Refraction: 1.653
    Molar Refractivity: 82.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.47
    ACD/LogD (pH 5.5): 0.28
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 9.35
    ACD/LogD (pH 7.4): -1.51
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 96 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 66.7±3.0 dyne/cm
    Molar Volume: 224.4±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-010  (Modified Grain method)
    Subcooled liquid VP: 2.15E-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):  757.8
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13748 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 :   2.00E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.146E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -13.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.827
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6677
   Biowin2 (Non-Linear Model)     :   0.2896
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8558  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7711  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0809
   Biowin6 (MITI Non-Linear Model):   0.0171
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0097
 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):  2.87E-006 Pa (2.15E-008 mm Hg)
  Log Koa (Koawin est  ): 14.827
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05 
       Octanol/air (Koa) model:  165 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.3955 E-12 cm3/molecule-sec
      Half-Life =     0.364 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.366 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2022
      Log Koc:  3.306 

 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: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.24E+011  hours   (2.183E+010 days)
    Half-Life from Model Lake : 5.716E+012  hours   (2.382E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       2.38e-006       8.73         1000       
   Water     26              360          1000       
   Soil      74              720          1000       
   Sediment  0.072           3.24e+003    0          
     Persistence Time: 680 hr

    Click to predict properties on the Chemicalize site


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