ChemSpider 2D Image | 4-[3,4-Dimethyl-2-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyridazin-7-yl]-N-(5,6,7,8-tetrahydro-1-naphthalenyl)-1-piperazinecarboxamide | C29H33N7O

4-[3,4-Dimethyl-2-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyridazin-7-yl]-N-(5,6,7,8-tetrahydro-1-naphthalenyl)-1-piperazinecarboxamide

  • Molecular FormulaC29H33N7O
  • Average mass495.619 Da
  • Monoisotopic mass495.274658 Da
  • ChemSpider ID20399852

More details:

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

1-Piperazinecarboxamide, 4-[3,4-dimethyl-2-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyridazin-7-yl]-N-(5,6,7,8-tetrahydro-1-naphthalenyl)- [ACD/Index Name]
4-[3,4-Diméthyl-2-(4-méthylphényl)-2H-pyrazolo[3,4-d]pyridazin-7-yl]-N-(5,6,7,8-tétrahydro-1-naphtalényl)-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
4-[3,4-Dimethyl-2-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyridazin-7-yl]-N-(5,6,7,8-tetrahydro-1-naphthalenyl)-1-piperazinecarboxamide [ACD/IUPAC Name]
4-[3,4-Dimethyl-2-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyridazin-7-yl]-N-(5,6,7,8-tetrahydro-1-naphthalinyl)-1-piperazincarboxamid [German] [ACD/IUPAC Name]
4-[3,4-dimethyl-2-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyridazin-7-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazine-1-carboxamide

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.706
Molar Refractivity: 145.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.92
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 13.69
ACD/KOC (pH 5.5): 45.42
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 116.35
ACD/KOC (pH 7.4): 386.05
Polar Surface Area: 79 Å2
Polarizability: 57.6±0.5 10-24cm3
Surface Tension: 53.4±7.0 dyne/cm
Molar Volume: 373.6±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) =  6.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  739.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  324.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.82E-018  (Modified Grain method)
    Subcooled liquid VP: 1.41E-014 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):  0.002081
       log Kow used: 6.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.047642 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.824E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.52  (KowWin est)
  Log Kaw used:  -20.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5797
   Biowin2 (Non-Linear Model)     :   0.0334
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4748  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5020  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6583
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9858
 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):  1.88E-012 Pa (1.41E-014 mm Hg)
  Log Koa (Koawin est  ): 26.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E+006 
       Octanol/air (Koa) model:  1.82E+014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 370.6123 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.779 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.157E+006
      Log Koc:  6.064 

 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 = 4.317 (BCF = 2.077e+004)
       log Kow used: 6.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.196E+019  hours   (4.983E+017 days)
    Half-Life from Model Lake : 1.305E+020  hours   (5.436E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              93.46  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.69  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       1.76e-008       0.693        1000       
   Water     0.797           4.32e+003    1000       
   Soil      55.4            8.64e+003    1000       
   Sediment  43.8            3.89e+004    0          
     Persistence Time: 1.42e+004 hr

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