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Search term: WTOAYLYMQKUGDN-UHFFFAOYAV (Found by InChIKey (full match))

ChemSpider 2D Image | 3-(4-Methyl-1-piperazinyl)-5-(1,3-thiazol-2-yl)-5,6-dihydropyridazino[3,4-b][1,4]benzoxazepine | C19H20N6OS

3-(4-Methyl-1-piperazinyl)-5-(1,3-thiazol-2-yl)-5,6-dihydropyridazino[3,4-b][1,4]benzoxazepine

  • Molecular FormulaC19H20N6OS
  • Average mass380.467 Da
  • Monoisotopic mass380.141937 Da
  • ChemSpider ID4918460

More details:






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

3-(4-Methyl-1-piperazinyl)-5-(1,3-thiazol-2-yl)-5,6-dihydropyridazino[3,4-b][1,4]benzoxazepin [German] [ACD/IUPAC Name]
3-(4-Methyl-1-piperazinyl)-5-(1,3-thiazol-2-yl)-5,6-dihydropyridazino[3,4-b][1,4]benzoxazepine [ACD/IUPAC Name]
3-(4-Méthyl-1-pipérazinyl)-5-(1,3-thiazol-2-yl)-5,6-dihydropyridazino[3,4-b][1,4]benzoxazépine [French] [ACD/IUPAC Name]
Pyridazino[3,4-b][1,4]benzoxazepine, 5,6-dihydro-3-(4-methyl-1-piperazinyl)-5-(2-thiazolyl)- [ACD/Index Name]
70301-54-1 [RN]
Pyridazino(3,4-b)(1,4)benzoxazepine, 10,11-dihydro-2-(4-methyl-1-piperazinyl)-11-(2-thiazolyl)-
PYRIDAZINO[3,4-B][1,4]BENZOXAZEPINE,5,6-DIHYDRO-3-(4-METHYL-1-PIPERAZINYL)-5-(2-THIAZOLYL)-

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

BRN 1093932 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 640.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.5±3.0 kJ/mol
Flash Point: 340.9±34.3 °C
Index of Refraction: 1.662
Molar Refractivity: 104.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.65
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 13.76
ACD/KOC (pH 7.4): 182.75
Polar Surface Area: 86 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 63.7±3.0 dyne/cm
Molar Volume: 282.6±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.76E-012  (Modified Grain method)
    Subcooled liquid VP: 1.14E-009 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):  1.631
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12516 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.768E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -15.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0825
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5359  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5119  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3979
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4454
 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):  1.52E-007 Pa (1.14E-009 mm Hg)
  Log Koa (Koawin est  ): 19.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.7 
       Octanol/air (Koa) model:  1.55E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 318.6871 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.165 Min
   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    :  1.568E+005
      Log Koc:  5.195 

 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 = 2.268 (BCF = 185.5)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.153E+014  hours   (1.73E+013 days)
    Half-Life from Model Lake :  4.53E+015  hours   (1.888E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       5.77e-009       0.805        1000       
   Water     4.22            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.21            3.89e+004    0          
     Persistence Time: 7.98e+003 hr




                    

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