ChemSpider 2D Image | 8-Quinolinyl 3-(1-piperidinylsulfonyl)benzoate | C21H20N2O4S

8-Quinolinyl 3-(1-piperidinylsulfonyl)benzoate

  • Molecular FormulaC21H20N2O4S
  • Average mass396.460 Da
  • Monoisotopic mass396.114380 Da
  • ChemSpider ID943467

More details:

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

3-(1-Pipéridinylsulfonyl)benzoate de 8-quinoléinyle [French] [ACD/IUPAC Name]
3-(Piperidine-1-sulfonyl)-benzoic acid quinolin-8-yl ester
8-Chinolinyl-3-(1-piperidinylsulfonyl)benzoat [German] [ACD/IUPAC Name]
8-Quinolinyl 3-(1-piperidinylsulfonyl)benzoate [ACD/IUPAC Name]
Benzoic acid, 3-(1-piperidinylsulfonyl)-, 8-quinolinyl ester [ACD/Index Name]
8-quinolyl 3-(piperidylsulfonyl)benzoate
quinolin-8-yl 3-(piperidin-1-ylsulfonyl)benzoate
QUINOLIN-8-YL 3-(PIPERIDINE-1-SULFONYL)BENZOATE

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

A1306/0059402 [DBID]
AG-205/36868013 [DBID]
BAS 00822912 [DBID]
ZINC00837473 [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: 613.5±61.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 324.8±33.2 °C
Index of Refraction: 1.645
Molar Refractivity: 107.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 491.93
ACD/KOC (pH 5.5): 2940.52
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 492.11
ACD/KOC (pH 7.4): 2941.59
Polar Surface Area: 85 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 58.9±3.0 dyne/cm
Molar Volume: 295.5±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.54E-012  (Modified Grain method)
    Subcooled liquid VP: 1.73E-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):  0.9034
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.491 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.39E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.509E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -10.583  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.743
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7330
   Biowin2 (Non-Linear Model)     :   0.8113
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4632  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5047  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0572
   Biowin6 (MITI Non-Linear Model):   0.0165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5464
 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):  2.31E-007 Pa (1.73E-009 mm Hg)
  Log Koa (Koawin est  ): 14.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13 
       Octanol/air (Koa) model:  136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.9507 E-12 cm3/molecule-sec
      Half-Life =     0.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.382 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.359E+005
      Log Koc:  5.373 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.805E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.669  days   
  Kb Half-Life at pH 7:      16.695  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.503 (BCF = 318.2)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  6.39E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.824E+009  hours   (7.602E+007 days)
    Half-Life from Model Lake :  1.99E+010  hours   (8.293E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       0.00357         6.76         1000       
   Water     10.8            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  3.7             8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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