ChemSpider 2D Image | 6-Ethyl-1,4,5,7-tetramethyl-6H-pyrrolo[3,4-d]pyridazine | C12H17N3

6-Ethyl-1,4,5,7-tetramethyl-6H-pyrrolo[3,4-d]pyridazine

  • Molecular FormulaC12H17N3
  • Average mass203.283 Da
  • Monoisotopic mass203.142242 Da
  • ChemSpider ID815003

More details:

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

6-Ethyl-1,4,5,7-tetramethyl-6H-pyrrolo[3,4-d]pyridazin [German] [ACD/IUPAC Name]
6-Ethyl-1,4,5,7-tetramethyl-6H-pyrrolo[3,4-d]pyridazine [ACD/IUPAC Name]
6-Éthyl-1,4,5,7-tétraméthyl-6H-pyrrolo[3,4-d]pyridazine [French] [ACD/IUPAC Name]
6H-Pyrrolo[3,4-d]pyridazine, 6-ethyl-1,4,5,7-tetramethyl- [ACD/Index Name]
461436-85-1 [RN]
6-ethyl-1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazine
6H-Pyrrolo[3,4-d]pyridazine, 6-ethyl-1,4,5,7-tetramethyl- (9CI)
6H-PYRROLO[3,4-D]PYRIDAZINE,6-ETHYL-1,4,5,7-TETRAMETHYL-

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

MLS000113375 [DBID]
SMR000109274 [DBID]
ZINC00529301 [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: 425.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 65.4±3.0 kJ/mol
    Flash Point: 211.3±27.3 °C
    Index of Refraction: 1.585
    Molar Refractivity: 61.9±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.82
    ACD/LogD (pH 5.5): 1.60
    ACD/BCF (pH 5.5): 4.84
    ACD/KOC (pH 5.5): 47.59
    ACD/LogD (pH 7.4): 2.76
    ACD/BCF (pH 7.4): 70.05
    ACD/KOC (pH 7.4): 688.47
    Polar Surface Area: 31 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 33.5±7.0 dyne/cm
    Molar Volume: 184.6±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.31E-006  (Modified Grain method)
    Subcooled liquid VP: 5.22E-005 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):  73.47
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  422.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.569E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -6.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8694
   Biowin2 (Non-Linear Model)     :   0.9191
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4505  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2803  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3230
   Biowin6 (MITI Non-Linear Model):   0.1591
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7046
 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):  0.00696 Pa (5.22E-005 mm Hg)
  Log Koa (Koawin est  ): 9.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000431 
       Octanol/air (Koa) model:  0.000515 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0153 
       Mackay model           :  0.0333 
       Octanol/air (Koa) model:  0.0396 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.6453 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0243 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2631
      Log Koc:  3.420 

 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 = 1.787 (BCF = 61.21)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.216E+004  hours   (1757 days)
    Half-Life from Model Lake : 4.601E+005  hours   (1.917E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       0.0417          1.27         1000       
   Water     16.9            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  0.651           8.1e+003     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


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