ChemSpider 2D Image | 8-(1,4,5,7-Tetramethyl-pyrrolo[3,4-d]pyridazin-6-yl)-quinoline | C19H18N4

8-(1,4,5,7-Tetramethyl-pyrrolo[3,4-d]pyridazin-6-yl)-quinoline

  • Molecular FormulaC19H18N4
  • Average mass302.373 Da
  • Monoisotopic mass302.153137 Da
  • ChemSpider ID825542

More details:

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

8-(1,4,5,7-Tetramethyl-6H-pyrrolo[3,4-d]pyridazin-6-yl)chinolin [German] [ACD/IUPAC Name]
8-(1,4,5,7-Tétraméthyl-6H-pyrrolo[3,4-d]pyridazin-6-yl)quinoléine [French] [ACD/IUPAC Name]
8-(1,4,5,7-Tetramethyl-6H-pyrrolo[3,4-d]pyridazin-6-yl)quinoline [ACD/IUPAC Name]
8-(1,4,5,7-Tetramethyl-pyrrolo[3,4-d]pyridazin-6-yl)-quinoline
Quinoline, 8-(1,4,5,7-tetramethyl-6H-pyrrolo[3,4-d]pyridazin-6-yl)- [ACD/Index Name]
1,4,5,7-tetramethyl-6-(8-quinolyl)pyrrolo[3,4-d]pyridazine
461430-69-3 [RN]
8-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)quinoline

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

A3913/0166438 [DBID]
BAS 04358844 [DBID]
ZINC00551158 [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: 589.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 84.7±3.0 kJ/mol
    Flash Point: 310.2±28.7 °C
    Index of Refraction: 1.674
    Molar Refractivity: 92.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.03
    ACD/LogD (pH 5.5): 3.62
    ACD/BCF (pH 5.5): 321.85
    ACD/KOC (pH 5.5): 2094.99
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 364.02
    ACD/KOC (pH 7.4): 2369.45
    Polar Surface Area: 44 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 43.7±7.0 dyne/cm
    Molar Volume: 245.8±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-010  (Modified Grain method)
    Subcooled liquid VP: 1.43E-008 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):  0.2882
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0519 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.726E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -13.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8223
   Biowin2 (Non-Linear Model)     :   0.7356
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2315  (months      )
   Biowin4 (Primary Survey Model) :   3.1374  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0277
   Biowin6 (MITI Non-Linear Model):   0.0140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2236
 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):  1.91E-006 Pa (1.43E-008 mm Hg)
  Log Koa (Koawin est  ): 17.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57 
       Octanol/air (Koa) model:  2.33E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.5440 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.6E+005
      Log Koc:  5.556 

 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 = 2.461 (BCF = 288.9)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.133E+012  hours   (1.305E+011 days)
    Half-Life from Model Lake : 3.417E+013  hours   (1.424E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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-007       1.28         1000       
   Water     8.36            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  3.2             1.3e+004     0          
     Persistence Time: 2.95e+003 hr

    Click to predict properties on the Chemicalize site


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