ChemSpider 2D Image | 1-(3,4-Dimethyl-2-phenyl-2H-pyrazolo[3,4-d]pyridazin-7-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-piperidinecarboxamide | C29H31N7O

1-(3,4-Dimethyl-2-phenyl-2H-pyrazolo[3,4-d]pyridazin-7-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-piperidinecarboxamide

  • Molecular FormulaC29H31N7O
  • Average mass493.603 Da
  • Monoisotopic mass493.259003 Da
  • ChemSpider ID20374436

More details:

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

1-(3,4-Dimethyl-2-phenyl-2H-pyrazolo[3,4-d]pyridazin-7-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-piperidincarboxamid [German] [ACD/IUPAC Name]
1-(3,4-Dimethyl-2-phenyl-2H-pyrazolo[3,4-d]pyridazin-7-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-piperidinecarboxamide [ACD/IUPAC Name]
1-(3,4-Diméthyl-2-phényl-2H-pyrazolo[3,4-d]pyridazin-7-yl)-N-[2-(1H-indol-3-yl)éthyl]-3-pipéridinecarboxamide [French] [ACD/IUPAC Name]
3-Piperidinecarboxamide, 1-(3,4-dimethyl-2-phenyl-2H-pyrazolo[3,4-d]pyridazin-7-yl)-N-[2-(1H-indol-3-yl)ethyl]- [ACD/Index Name]

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: 1.714
Molar Refractivity: 144.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 10.65
ACD/KOC (pH 5.5): 42.29
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 287.61
ACD/KOC (pH 7.4): 1141.83
Polar Surface Area: 92 Å2
Polarizability: 57.3±0.5 10-24cm3
Surface Tension: 54.9±7.0 dyne/cm
Molar Volume: 368.4±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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  791.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  348.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-019  (Modified Grain method)
    Subcooled liquid VP: 5.45E-016 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):  0.002726
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7443 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.19E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.597E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -23.475  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8095
   Biowin2 (Non-Linear Model)     :   0.4995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5968  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8523  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4644
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8227
 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):  7.27E-014 Pa (5.45E-016 mm Hg)
  Log Koa (Koawin est  ): 28.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.13E+007 
       Octanol/air (Koa) model:  9.02E+015 
   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 = 267.6732 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.771 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    :  1.356E+007
      Log Koc:  7.132 

 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 = 3.222 (BCF = 1669)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  8.19E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.588E+022  hours   (6.618E+020 days)
    Half-Life from Model Lake : 1.733E+023  hours   (7.219E+021 days)

 Removal In Wastewater Treatment:
    Total removal:              80.36  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.67  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       5.94e-010       0.959        1000       
   Water     2.75            4.32e+003    1000       
   Soil      81              8.64e+003    1000       
   Sediment  16.2            3.89e+004    0          
     Persistence Time: 9.71e+003 hr

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