ChemSpider 2D Image | 3-(1,1-Dioxido-4H-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-isopentylquinolin-2(1H)-one | C21H21N3O4S

3-(1,1-Dioxido-4H-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-isopentylquinolin-2(1H)-one

  • Molecular FormulaC21H21N3O4S
  • Average mass411.474 Da
  • Monoisotopic mass411.125275 Da
  • ChemSpider ID20130494

More details:






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

2(1H)-Quinolinone, 3-(1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)- [ACD/Index Name]
3-(1,1-Dioxido-2H-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2(1H)-chinolinon [German] [ACD/IUPAC Name]
3-(1,1-Dioxido-2H-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2(1H)-quinolinone [ACD/IUPAC Name]
3-(1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2(1H)-one
3-(1,1-Dioxido-4H-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-isopentylquinolin-2(1H)-one
3-(1,1-Dioxydo-2H-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-méthylbutyl)-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
3-(1,1-dioxido-2H-benzo[e][1,2,4]thiadiazin-3-yl)-4-hydroxy-1-isopentylquinolin-2(1H)-one
3-(1,1-Dioxido-4H-benzo[e][1,2,4]thiadiazin-3-yl)-4-hydroxy-1-isopentylquinolin-2(1H)-one
3-(1,1-dioxo-1,4-dihydro-1-benzo[1,2,4]thiadiazin-3-yl)-4-hydroxy-1-(3-methyl-butyl)-1H-quinolin-2-one
3-(1,1-Dioxo-1,4-dihydro-1λ 6-benzo[1,2,4]thiadiazin-3-yl)-4-hydroxy-1-(3-methyl-butyl)-1H-quinolin-2-one
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 585.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.9±3.0 kJ/mol
Flash Point: 307.6±32.9 °C
Index of Refraction: 1.686
Molar Refractivity: 110.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 1.24
ACD/BCF (pH 5.5): 3.45
ACD/KOC (pH 5.5): 53.11
ACD/LogD (pH 7.4): -0.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 107 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 57.3±7.0 dyne/cm
Molar Volume: 289.7±7.0 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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  702.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.16E-020  (Modified Grain method)
    Subcooled liquid VP: 7.52E-017 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):  80.21
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0097564 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.483E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -15.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6868
   Biowin2 (Non-Linear Model)     :   0.2825
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2607  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4806  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2672
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9133
 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):  1E-014 Pa (7.52E-017 mm Hg)
  Log Koa (Koawin est  ): 16.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.99E+008 
       Octanol/air (Koa) model:  1.95E+004 
   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 =  68.2775 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.880 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  5026
      Log Koc:  3.701 

 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 = 0.662 (BCF = 4.592)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.562E+013  hours   (2.734E+012 days)
    Half-Life from Model Lake : 7.158E+014  hours   (2.983E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.142           2.92         1000       
   Water     33.5            900          1000       
   Soil      66.3            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 835 hr




                    

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