ChemSpider 2D Image | 2-(1,3-Benzodioxol-5-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-4-quinolinecarboxamide | C24H19N3O3S

2-(1,3-Benzodioxol-5-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-4-quinolinecarboxamide

  • Molecular FormulaC24H19N3O3S
  • Average mass429.491 Da
  • Monoisotopic mass429.114716 Da
  • ChemSpider ID1055800

More details:

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

2-(1,3-Benzodioxol-5-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-yl)-N-(4,5,6,7-tétrahydro-1,3-benzothiazol-2-yl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-4-quinolinecarboxamide [ACD/IUPAC Name]
4-Quinolinecarboxamide, 2-(1,3-benzodioxol-5-yl)-N-(4,5,6,7-tetrahydro-2-benzothiazolyl)- [ACD/Index Name]
(2-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)(4-quinolyl))-N-(4,5,6,7-tetrahydrobenzothiazol-2-yl)carboxamide
2-(1,3-benzodioxol-5-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
2-Benzo[1,3]dioxol-5-yl-quinoline-4-carboxylic acid (4,5,6,7-tetrahydro-benzothiazol-2-yl)-amide
MFCD05999637

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

MLS000582192 [DBID]
SMR000200727 [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: 1.733
Molar Refractivity: 120.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.02
ACD/LogD (pH 5.5): 4.31
ACD/BCF (pH 5.5): 781.94
ACD/KOC (pH 5.5): 2697.64
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 46.21
ACD/KOC (pH 7.4): 159.42
Polar Surface Area: 102 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 71.5±3.0 dyne/cm
Molar Volume: 301.6±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.49E-015  (Modified Grain method)
    Subcooled liquid VP: 5.48E-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):  0.2833
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.445 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.54E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.694E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -15.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0585
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1785  (months      )
   Biowin4 (Primary Survey Model) :   3.4140  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2778
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5441
 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):  7.31E-010 Pa (5.48E-012 mm Hg)
  Log Koa (Koawin est  ): 19.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.11E+003 
       Octanol/air (Koa) model:  2.04E+007 
   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 = 358.8595 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.460 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.488750 E-17 cm3/molecule-sec
      Half-Life =     0.053 Days (at 7E11 mol/cm3)
      Half-Life =      1.280 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    :  2.761E+004
      Log Koc:  4.441 

 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 = 2.771 (BCF = 590.5)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  9.54E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.272E+014  hours   (5.3E+012 days)
    Half-Life from Model Lake : 1.388E+015  hours   (5.781E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       1.36e-005       0.459        1000       
   Water     7.66            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  7.74            1.3e+004     0          
     Persistence Time: 3.1e+003 hr

Click to predict properties on the Chemicalize site


Advertisement