ChemSpider 2D Image | 8-Quinolinyl 4-methyl-3-(1-piperidinylsulfonyl)benzoate | C22H22N2O4S

8-Quinolinyl 4-methyl-3-(1-piperidinylsulfonyl)benzoate

  • Molecular FormulaC22H22N2O4S
  • Average mass410.486 Da
  • Monoisotopic mass410.130035 Da
  • ChemSpider ID3151524

More details:

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

312606-87-4 [RN]
4-Méthyl-3-(1-pipéridinylsulfonyl)benzoate de 8-quinoléinyle [French] [ACD/IUPAC Name]
8-Chinolinyl-4-methyl-3-(1-piperidinylsulfonyl)benzoat [German] [ACD/IUPAC Name]
8-Quinolinyl 4-methyl-3-(1-piperidinylsulfonyl)benzoate [ACD/IUPAC Name]
8-QUINOLINYL-4-METHYL-3-(1-PIPERIDINYLSULFONYL)BENZOATE
Benzoic acid, 4-methyl-3-(1-piperidinylsulfonyl)-, 8-quinolinyl ester [ACD/Index Name]
quinolin-8-yl 4-methyl-3-(piperidin-1-ylsulfonyl)benzoate
CHEMBL245876
qmpsb
quinolin-8-yl 4-methyl-3-(piperidine-1-sulfonyl)benzoate

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

55Q8B94HS5 [DBID]
UNII:55Q8B94HS5 [DBID]
ZINC01509872 [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: 631.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.4±3.0 kJ/mol
Flash Point: 335.6±34.3 °C
Index of Refraction: 1.636
Molar Refractivity: 111.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 1127.91
ACD/KOC (pH 5.5): 5325.66
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 1128.31
ACD/KOC (pH 7.4): 5327.53
Polar Surface Area: 85 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 311.8±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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.13E-012  (Modified Grain method)
    Subcooled liquid VP: 8.71E-010 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):  0.2521
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.344 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.05E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.848E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -10.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7810
   Biowin2 (Non-Linear Model)     :   0.8625
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3574  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4159  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0487
   Biowin6 (MITI Non-Linear Model):   0.0133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8228
 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):  1.16E-007 Pa (8.71E-010 mm Hg)
  Log Koa (Koawin est  ): 15.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.8 
       Octanol/air (Koa) model:  437 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.6988 E-12 cm3/molecule-sec
      Half-Life =     0.276 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.317 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.901E+005
      Log Koc:  5.591 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.442E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.285  days   
  Kb Half-Life at pH 7:      32.854  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.924 (BCF = 839.6)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.683E+009  hours   (7.011E+007 days)
    Half-Life from Model Lake : 1.836E+010  hours   (7.648E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              66.44  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  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       0.00724         6.63         1000       
   Water     9.51            900          1000       
   Soil      79              1.8e+003     1000       
   Sediment  11.5            8.1e+003     0          
     Persistence Time: 2.03e+003 hr

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