Found 1 result

Search term: WCZLZKLICVOKBC-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 3-(4-ethyl-1-piperazinyl)-5-methylpyridazino[3,4-b][1,4]benzoxazine | C17H21N5O

3-(4-ethyl-1-piperazinyl)-5-methylpyridazino[3,4-b][1,4]benzoxazine

  • Molecular FormulaC17H21N5O
  • Average mass311.382 Da
  • Monoisotopic mass311.174622 Da
  • ChemSpider ID2109735

More details:

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

3-(4-Ethyl-1-piperazinyl)-5-methyl-5H-pyridazino[3,4-b][1,4]benzoxazin [German] [ACD/IUPAC Name]
3-(4-Ethyl-1-piperazinyl)-5-methyl-5H-pyridazino[3,4-b][1,4]benzoxazine [ACD/IUPAC Name]
3-(4-Éthyl-1-pipérazinyl)-5-méthyl-5H-pyridazino[3,4-b][1,4]benzoxazine [French] [ACD/IUPAC Name]
3-(4-ethyl-1-piperazinyl)-5-methylpyridazino[3,4-b][1,4]benzoxazine
3-(4-Ethyl-piperazin-1-yl)-10-methyl-10H-9-oxa-1,2,10-triaza-anthracene
3-(4-ethylpiperazin-1-yl)-5-methyl-5H-pyridazino[3,4-b][1,4]benzoxazine
5H-Pyridazino[3,4-b][1,4]benzoxazine, 3-(4-ethyl-1-piperazinyl)-5-methyl- [ACD/Index Name]
3-(4-ethylpiperazin-1-yl)-5-methylpyridazino[3,4-b][1,4]benzoxazine
3-(4-ethylpiperazinyl)-5-methylbenzo[b]pyridazino[4,3-e]1,4-oxazine
313554-06-2 [RN]

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

A0231/0010441 [DBID]
BAS 00318948 [DBID]
CBDivE_006109 [DBID]
IFLab1_001097 [DBID]
MLS000391970 [DBID]
SMR000102490 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 542.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.1±3.0 kJ/mol
    Flash Point: 282.0±30.1 °C
    Index of Refraction: 1.608
    Molar Refractivity: 88.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.20
    ACD/LogD (pH 5.5): -1.00
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.06
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.76
    Polar Surface Area: 45 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 51.4±3.0 dyne/cm
    Molar Volume: 255.5±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-009  (Modified Grain method)
    Subcooled liquid VP: 1.62E-007 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):  15.76
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27699 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.36E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.317E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -11.585  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.775
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1154
   Biowin2 (Non-Linear Model)     :   0.0029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6885  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6116  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1033
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3008
 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):  2.16E-005 Pa (1.62E-007 mm Hg)
  Log Koa (Koawin est  ): 14.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.139 
       Octanol/air (Koa) model:  146 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.834 
       Mackay model           :  0.917 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 318.8544 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.152 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.876 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.326E+004
      Log Koc:  4.122 

 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 = 1.755 (BCF = 56.87)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  6.36E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.624E+010  hours   (6.769E+008 days)
    Half-Life from Model Lake : 1.772E+011  hours   (7.384E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       1.01e-006       0.805        1000       
   Water     5.82            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  0.27            3.89e+004    0          
     Persistence Time: 7e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement