ChemSpider 2D Image | 2-methyl-8-quinolyl 8-chloro-5,5-dioxoimidazo(1,2-b)(1,4,2)benzodithiazine-7-carboxylate | C20H12ClN3O4S2

2-methyl-8-quinolyl 8-chloro-5,5-dioxoimidazo(1,2-b)(1,4,2)benzodithiazine-7-carboxylate

  • Molecular FormulaC20H12ClN3O4S2
  • Average mass457.910 Da
  • Monoisotopic mass456.995789 Da
  • ChemSpider ID352007

More details:

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

2-Methyl-8-chinolinyl-8-chlorimidazo[1,2-b][1,4,2]benzodithiazin-7-carboxylat-5,5-dioxid [German] [ACD/IUPAC Name]
2-Methyl-8-quinolinyl 8-chloroimidazo[1,2-b][1,4,2]benzodithiazine-7-carboxylate 5,5-dioxide [ACD/IUPAC Name]
2-methyl-8-quinolyl 8-chloro-5,5-dioxoimidazo(1,2-b)(1,4,2)benzodithiazine-7-carboxylate
5,5-Dioxyde de 8-chloroimidazo[1,2-b][1,4,2]benzodithiazine-7-carboxylate de 2-méthyl-8-quinoléinyle [French] [ACD/IUPAC Name]
Imidazo[1,2-b][1,4,2]benzodithiazine-7-carboxylic acid, 8-chloro-, 2-methyl-8-quinolinyl ester, 5,5-dioxide [ACD/Index Name]
(2-Methylquinolin-8-yl) 8-chloro-5,5-dioxoimidazo[1,2-b][1,4,2]benzodithiazine-7-carboxylate

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

NCI60_037233 [DBID]
NSC704314 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 810.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 117.8±3.0 kJ/mol
Flash Point: 443.9±37.1 °C
Index of Refraction: 1.773
Molar Refractivity: 116.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 240.89
ACD/KOC (pH 5.5): 1763.23
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 241.28
ACD/KOC (pH 7.4): 1766.09
Polar Surface Area: 125 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 68.6±7.0 dyne/cm
Molar Volume: 279.0±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-014  (Modified Grain method)
    Subcooled liquid VP: 7.1E-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):  0.06696
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9022 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.046E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -15.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5755
   Biowin2 (Non-Linear Model)     :   0.2959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0438  (months      )
   Biowin4 (Primary Survey Model) :   3.1807  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1878
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6250
 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):  9.47E-010 Pa (7.1E-012 mm Hg)
  Log Koa (Koawin est  ): 19.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.17E+003 
       Octanol/air (Koa) model:  7.29E+006 
   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 = 218.1973 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.588 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  9.842E+004
      Log Koc:  4.993 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.080E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.660  days   
  Kb Half-Life at pH 7:     196.599  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.168 (BCF = 147.3)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  4.32E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.903E+014  hours   (1.21E+013 days)
    Half-Life from Model Lake : 3.167E+015  hours   (1.32E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       5.08e-006       1.18         1000       
   Water     8.85            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.33            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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