ChemSpider 2D Image | 8-Quinolinyl 3-(1-azepanylsulfonyl)benzoate | C22H22N2O4S

8-Quinolinyl 3-(1-azepanylsulfonyl)benzoate

  • Molecular FormulaC22H22N2O4S
  • Average mass410.486 Da
  • Monoisotopic mass410.130035 Da
  • ChemSpider ID895768

More details:

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

3-(1-Azépanylsulfonyl)benzoate de 8-quinoléinyle [French] [ACD/IUPAC Name]
3-(Azepane-1-sulfonyl)-benzoic acid quinolin-8-yl ester
8-Chinolinyl-3-(1-azepanylsulfonyl)benzoat [German] [ACD/IUPAC Name]
8-Quinolinyl 3-(1-azepanylsulfonyl)benzoate [ACD/IUPAC Name]
Benzoic acid, 3-[(hexahydro-1H-azepin-1-yl)sulfonyl]-, 8-quinolinyl ester [ACD/Index Name]
309278-11-3 [RN]
8-quinolyl 3-(azaperhydroepinylsulfonyl)benzoate
AC1LKH4N
AGN-PC-0JZR6U
CHEMBL393224
More...

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

A2127/0089265 [DBID]
AG-205/37245055 [DBID]
BAS 01257606 [DBID]
ZINC00716638 [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: 622.0±61.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.1±3.0 kJ/mol
    Flash Point: 329.9±33.2 °C
    Index of Refraction: 1.632
    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: 4.40
    ACD/LogD (pH 5.5): 4.11
    ACD/BCF (pH 5.5): 775.85
    ACD/KOC (pH 5.5): 4074.37
    ACD/LogD (pH 7.4): 4.11
    ACD/BCF (pH 7.4): 776.14
    ACD/KOC (pH 7.4): 4075.85
    Polar Surface Area: 85 Å2
    Polarizability: 44.3±0.5 10-24cm3
    Surface Tension: 56.4±3.0 dyne/cm
    Molar Volume: 313.3±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-012  (Modified Grain method)
    Subcooled liquid VP: 8.18E-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):  0.2815
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.188 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.48E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.329E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -10.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.110
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7263
   Biowin2 (Non-Linear Model)     :   0.7789
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4322  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4845  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0352
   Biowin6 (MITI Non-Linear Model):   0.0140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6664
 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):  1.09E-007 Pa (8.18E-010 mm Hg)
  Log Koa (Koawin est  ): 15.110
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.5 
       Octanol/air (Koa) model:  316 
   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 =  39.3638 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.261 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    :  4.352E+005
      Log Koc:  5.639 

 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 = 2.881 (BCF = 760)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.399E+009  hours   (5.829E+007 days)
    Half-Life from Model Lake : 1.526E+010  hours   (6.358E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       0.0093          6.52         1000       
   Water     9.76            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  10.3            8.1e+003     0          
     Persistence Time: 1.99e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement