ChemSpider 2D Image | 6-(3-Methoxyphenyl)-1,4,5,7-tetramethyl-6H-pyrrolo[3,4-d]pyridazine | C17H19N3O

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

  • Molecular FormulaC17H19N3O
  • Average mass281.352 Da
  • Monoisotopic mass281.152802 Da
  • ChemSpider ID598457

More details:

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

6-(3-Methoxyphenyl)-1,4,5,7-tetramethyl-6H-pyrrolo[3,4-d]pyridazin [German] [ACD/IUPAC Name]
6-(3-Methoxyphenyl)-1,4,5,7-tetramethyl-6H-pyrrolo[3,4-d]pyridazine [ACD/IUPAC Name]
6-(3-Methoxy-phenyl)-1,4,5,7-tetramethyl-6H-pyrrolo[3,4-d]pyridazine
6-(3-Méthoxyphényl)-1,4,5,7-tétraméthyl-6H-pyrrolo[3,4-d]pyridazine [French] [ACD/IUPAC Name]
6H-Pyrrolo[3,4-d]pyridazine, 6-(3-methoxyphenyl)-1,4,5,7-tetramethyl- [ACD/Index Name]
383371-27-5 [RN]
3-methoxy-1-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)benzene
6-(3-methoxyphenyl)-1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazine

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

A2866/0120834 [DBID]
BAS 03160929 [DBID]
EU-0019939 [DBID]
ZINC00054462 [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: 530.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.6±3.0 kJ/mol
    Flash Point: 274.7±30.1 °C
    Index of Refraction: 1.605
    Molar Refractivity: 83.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.08
    ACD/LogD (pH 5.5): 3.21
    ACD/BCF (pH 5.5): 105.91
    ACD/KOC (pH 5.5): 589.88
    ACD/LogD (pH 7.4): 3.96
    ACD/BCF (pH 7.4): 593.41
    ACD/KOC (pH 7.4): 3305.06
    Polar Surface Area: 40 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 37.5±7.0 dyne/cm
    Molar Volume: 243.1±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.16E-009  (Modified Grain method)
    Subcooled liquid VP: 3.01E-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):  5.625
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.996 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.396E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -11.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9642
   Biowin2 (Non-Linear Model)     :   0.9726
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2199  (months      )
   Biowin4 (Primary Survey Model) :   3.2448  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2695
   Biowin6 (MITI Non-Linear Model):   0.0727
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9343
 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):  4.01E-005 Pa (3.01E-007 mm Hg)
  Log Koa (Koawin est  ): 15.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0748 
       Octanol/air (Koa) model:  439 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.73 
       Mackay model           :  0.857 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.7313 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.538 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.793 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.261E+004
      Log Koc:  4.354 

 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 = 2.408 (BCF = 255.7)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.547E+009  hours   (2.728E+008 days)
    Half-Life from Model Lake : 7.142E+010  hours   (2.976E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       3.33e-006       1.08         1000       
   Water     8.44            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.79            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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