ChemSpider 2D Image | 6-(1,4-Dioxa-8-azaspiro[4.5]dec-8-ylsulfonyl)-N-(3-methylbutyl)-4-oxo-1,4-dihydro-3-quinolinecarboxamide | C22H29N3O6S

6-(1,4-Dioxa-8-azaspiro[4.5]dec-8-ylsulfonyl)-N-(3-methylbutyl)-4-oxo-1,4-dihydro-3-quinolinecarboxamide

  • Molecular FormulaC22H29N3O6S
  • Average mass463.547 Da
  • Monoisotopic mass463.177704 Da
  • ChemSpider ID3434218

More details:

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

3-Quinolinecarboxamide, 6-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylsulfonyl)-1,4-dihydro-N-(3-methylbutyl)-4-oxo- [ACD/Index Name]
6-(1,4-Dioxa-8-azaspiro[4.5]dec-8-ylsulfonyl)-N-(3-methylbutyl)-4-oxo-1,4-dihydro-3-chinolincarboxamid [German] [ACD/IUPAC Name]
6-(1,4-Dioxa-8-azaspiro[4.5]déc-8-ylsulfonyl)-N-(3-méthylbutyl)-4-oxo-1,4-dihydro-3-quinoléinecarboxamide [French] [ACD/IUPAC Name]
6-(1,4-Dioxa-8-azaspiro[4.5]dec-8-ylsulfonyl)-N-(3-methylbutyl)-4-oxo-1,4-dihydro-3-quinolinecarboxamide [ACD/IUPAC Name]

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

ChemDiv3_013853 [DBID]
MLS000522133 [DBID]
SMR000132541 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.623
Molar Refractivity: 118.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 66.67
ACD/KOC (pH 5.5): 703.33
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.67
ACD/KOC (pH 7.4): 703.33
Polar Surface Area: 122 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 63.2±5.0 dyne/cm
Molar Volume: 335.0±5.0 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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  662.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-015  (Modified Grain method)
    Subcooled liquid VP: 1.72E-012 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):  0.5858
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1284.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.134E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -20.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3686
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7337  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0809  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3115
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6031
 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):  2.29E-010 Pa (1.72E-012 mm Hg)
  Log Koa (Koawin est  ): 22.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E+004 
       Octanol/air (Koa) model:  1.28E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.4247 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.904 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.76
      Log Koc:  1.953 

 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 = 0.506 (BCF = 3.203)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.89E+018  hours   (2.454E+017 days)
    Half-Life from Model Lake : 6.426E+019  hours   (2.677E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       6e-010          3.72         1000       
   Water     9.98            4.32e+003    1000       
   Soil      89.9            8.64e+003    1000       
   Sediment  0.126           3.89e+004    0          
     Persistence Time: 5.32e+003 hr

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