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ChemSpider 2D Image | 6H-pyrrolo[3,4-d]pyridazine, 6-[2-(3,4-dimethoxyphenyl)ethyl]-1,4,5,7-tetramethyl- | C20H25N3O2

6H-pyrrolo[3,4-d]pyridazine, 6-[2-(3,4-dimethoxyphenyl)ethyl]-1,4,5,7-tetramethyl-

  • Molecular FormulaC20H25N3O2
  • Average mass339.431 Da
  • Monoisotopic mass339.194672 Da
  • ChemSpider ID821126

More details:

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

6H-pyrrolo[3,4-d]pyridazine, 6-[2-(3,4-dimethoxyphenyl)ethyl]-1,4,5,7-tetramethyl-
1,2-dimethoxy-4-[2-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)ethyl]benzene
6-[2-(3,4-dimethoxyphenyl)ethyl]-1,4,5,7-tetramethyl-6H-pyrrolo[3,4-d]pyridazine
6-[2-(3,4-Dimethoxy-phenyl)-ethyl]-1,4,5,7-tetramethyl-6H-pyrrolo[3,4-d]pyridazine
6-[2-(3,4-dimethoxyphenyl)ethyl]-1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazine
695175-01-0 [RN]

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

A3913/0166437 [DBID]
BAS 07249122 [DBID]
ZINC00541810 [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: 574.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.8±3.0 kJ/mol
    Flash Point: 301.1±30.1 °C
    Index of Refraction: 1.580
    Molar Refractivity: 98.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.65
    ACD/LogD (pH 5.5): 2.86
    ACD/BCF (pH 5.5): 45.05
    ACD/KOC (pH 5.5): 240.54
    ACD/LogD (pH 7.4): 3.99
    ACD/BCF (pH 7.4): 609.40
    ACD/KOC (pH 7.4): 3253.57
    Polar Surface Area: 49 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 36.3±7.0 dyne/cm
    Molar Volume: 296.9±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-010  (Modified Grain method)
    Subcooled liquid VP: 3.02E-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):  0.8755
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.57427 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.60E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.592E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -9.640  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1231
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9586  (months      )
   Biowin4 (Primary Survey Model) :   3.1696  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2778
   Biowin6 (MITI Non-Linear Model):   0.0633
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8362
 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):  4.03E-006 Pa (3.02E-008 mm Hg)
  Log Koa (Koawin est  ): 14.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.745 
       Octanol/air (Koa) model:  40.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 250.7219 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.512 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.474E+004
      Log Koc:  4.738 

 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 = 2.828 (BCF = 673.7)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.926E+008  hours   (8.026E+006 days)
    Half-Life from Model Lake : 2.101E+009  hours   (8.756E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       0.000981        1.02         1000       
   Water     7.64            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  9.08            1.3e+004     0          
     Persistence Time: 3.06e+003 hr

    Click to predict properties on the Chemicalize site


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