ChemSpider 2D Image | 2-methyl-5-{1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl}aniline | C17H20N4

2-methyl-5-{1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl}aniline

  • Molecular FormulaC17H20N4
  • Average mass280.367 Da
  • Monoisotopic mass280.168793 Da
  • ChemSpider ID616248

More details:

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

2-Methyl-5-(1,4,5,7-tetramethyl-6H-pyrrolo[3,4-d]pyridazin-6-yl)anilin [German] [ACD/IUPAC Name]
2-Methyl-5-(1,4,5,7-tetramethyl-6H-pyrrolo[3,4-d]pyridazin-6-yl)aniline [ACD/IUPAC Name]
2-Méthyl-5-(1,4,5,7-tétraméthyl-6H-pyrrolo[3,4-d]pyridazin-6-yl)aniline [French] [ACD/IUPAC Name]
2-methyl-5-{1,4,5,7-tetramethyl-6H-pyrrolo[3,4-d]pyridazin-6-yl}aniline
2-methyl-5-{1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl}aniline
381202-58-0 [RN]
Benzenamine, 2-methyl-5-(1,4,5,7-tetramethyl-6H-pyrrolo[3,4-d]pyridazin-6-yl)- [ACD/Index Name]
2-Methyl-4-oxazolo[4,5- b ]pyridin-2-yl-phenylamine
2-methyl-5-(1,4,5,7-tetramethyl-6-pyrrolo[3,4-d]pyridazinyl)aniline
2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)aniline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2836/0119750 [DBID]
EU-0009131 [DBID]
MFCD02735988 [DBID]
ZINC00093430 [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: 565.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.9±3.0 kJ/mol
    Flash Point: 295.7±30.1 °C
    Index of Refraction: 1.642
    Molar Refractivity: 84.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.34
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 226.03
    ACD/KOC (pH 5.5): 1524.67
    ACD/LogD (pH 7.4): 3.60
    ACD/BCF (pH 7.4): 319.95
    ACD/KOC (pH 7.4): 2158.19
    Polar Surface Area: 57 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 40.7±7.0 dyne/cm
    Molar Volume: 233.4±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.03E-010  (Modified Grain method)
    Subcooled liquid VP: 5.18E-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):  13.82
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89.197 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.92E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.610E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -13.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.982
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6537
   Biowin2 (Non-Linear Model)     :   0.5015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0704  (months      )
   Biowin4 (Primary Survey Model) :   2.9922  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0477
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5869
 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):  6.91E-006 Pa (5.18E-008 mm Hg)
  Log Koa (Koawin est  ): 16.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.434 
       Octanol/air (Koa) model:  2.36E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.94 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 400.6800 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.220 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.421E+004
      Log Koc:  4.153 

 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 = 2.061 (BCF = 115)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  9.92E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.883E+011  hours   (4.118E+010 days)
    Half-Life from Model Lake : 1.078E+013  hours   (4.492E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       1.16e-007       0.641        1000       
   Water     9.04            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.977           1.3e+004     0          
     Persistence Time: 2.85e+003 hr

    Click to predict properties on the Chemicalize site


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