ChemSpider 2D Image | 1,4,5,7-Tetramethyl-6-(4-methylphenyl)-6H-pyrrolo[3,4-d]pyridazine | C17H19N3

1,4,5,7-Tetramethyl-6-(4-methylphenyl)-6H-pyrrolo[3,4-d]pyridazine

  • Molecular FormulaC17H19N3
  • Average mass265.353 Da
  • Monoisotopic mass265.157898 Da
  • ChemSpider ID804211

More details:

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

1,4,5,7-Tetramethyl-6-(4-methylphenyl)-6H-pyrrolo[3,4-d]pyridazin [German] [ACD/IUPAC Name]
1,4,5,7-Tetramethyl-6-(4-methylphenyl)-6H-pyrrolo[3,4-d]pyridazine [ACD/IUPAC Name]
1,4,5,7-Tétraméthyl-6-(4-méthylphényl)-6H-pyrrolo[3,4-d]pyridazine [French] [ACD/IUPAC Name]
6H-Pyrrolo[3,4-d]pyridazine, 1,4,5,7-tetramethyl-6-(4-methylphenyl)- [ACD/Index Name]
1,4,5,7-tetramethyl-6-(4-methylphenyl)pyrrolo[3,4-d]pyridazine
1,4,5,7-Tetramethyl-6-p-tolyl-6H-pyrrolo[3,4-d]pyridazine
378216-53-6 [RN]

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

Enamine_001951 [DBID]
MLS000082222 [DBID]
SMR000061018 [DBID]
ZINC00509300 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 499.7±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.9±3.0 kJ/mol
    Flash Point: 256.0±25.4 °C
    Index of Refraction: 1.613
    Molar Refractivity: 82.4±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.62
    ACD/LogD (pH 5.5): 3.51
    ACD/BCF (pH 5.5): 171.18
    ACD/KOC (pH 5.5): 784.54
    ACD/LogD (pH 7.4): 4.34
    ACD/BCF (pH 7.4): 1158.86
    ACD/KOC (pH 7.4): 5311.29
    Polar Surface Area: 31 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 36.7±7.0 dyne/cm
    Molar Volume: 236.6±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-008  (Modified Grain method)
    Subcooled liquid VP: 6.01E-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):  2.773
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1721 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.511E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -9.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.440
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8946
   Biowin2 (Non-Linear Model)     :   0.8934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2385  (months      )
   Biowin4 (Primary Survey Model) :   3.1222  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1629
   Biowin6 (MITI Non-Linear Model):   0.0424
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4045
 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):  8.01E-005 Pa (6.01E-007 mm Hg)
  Log Koa (Koawin est  ): 14.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0374 
       Octanol/air (Koa) model:  67.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.575 
       Mackay model           :  0.75 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.8324 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.662 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.144E+004
      Log Koc:  4.711 

 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 = 2.767 (BCF = 584.7)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.394E+008  hours   (1.414E+007 days)
    Half-Life from Model Lake : 3.703E+009  hours   (1.543E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       3.53e-005       1.25         1000       
   Water     7.68            1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  7.58            1.3e+004     0          
     Persistence Time: 3.09e+003 hr

    Click to predict properties on the Chemicalize site


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