ChemSpider 2D Image | N-[3-(2,6-Dimethyl-1-piperidinyl)propyl]-2-(4-oxo-5-propyl-4,5-dihydro-3H-pyridazino[4,5-b]indol-3-yl)acetamide | C25H35N5O2

N-[3-(2,6-Dimethyl-1-piperidinyl)propyl]-2-(4-oxo-5-propyl-4,5-dihydro-3H-pyridazino[4,5-b]indol-3-yl)acetamide

  • Molecular FormulaC25H35N5O2
  • Average mass437.578 Da
  • Monoisotopic mass437.279083 Da
  • ChemSpider ID20365837

More details:

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

3H-Pyridazino[4,5-b]indole-3-acetamide, N-[3-(2,6-dimethyl-1-piperidinyl)propyl]-4,5-dihydro-4-oxo-5-propyl- [ACD/Index Name]
N-[3-(2,6-Dimethyl-1-piperidinyl)propyl]-2-(4-oxo-5-propyl-4,5-dihydro-3H-pyridazino[4,5-b]indol-3-yl)acetamid [German] [ACD/IUPAC Name]
N-[3-(2,6-Dimethyl-1-piperidinyl)propyl]-2-(4-oxo-5-propyl-4,5-dihydro-3H-pyridazino[4,5-b]indol-3-yl)acetamide [ACD/IUPAC Name]
N-[3-(2,6-Diméthyl-1-pipéridinyl)propyl]-2-(4-oxo-5-propyl-4,5-dihydro-3H-pyridazino[4,5-b]indol-3-yl)acétamide [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.634
Molar Refractivity: 126.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.26
Polar Surface Area: 70 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 47.6±7.0 dyne/cm
Molar Volume: 354.4±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36E-015  (Modified Grain method)
    Subcooled liquid VP: 2.57E-012 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):  1.296
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.018 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.94E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.493E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -13.695  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5441
   Biowin2 (Non-Linear Model)     :   0.0608
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9231  (months      )
   Biowin4 (Primary Survey Model) :   3.1338  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1430
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5192
 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):  3.43E-010 Pa (2.57E-012 mm Hg)
  Log Koa (Koawin est  ): 17.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.75E+003 
       Octanol/air (Koa) model:  5.82E+004 
   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 = 320.8362 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.003 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    :  1.724E+006
      Log Koc:  6.237 

 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 = 2.130 (BCF = 134.9)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  4.94E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.479E+012  hours   (1.033E+011 days)
    Half-Life from Model Lake : 2.705E+013  hours   (1.127E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       0.00156         0.8          1000       
   Water     9.26            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.25            1.3e+004     0          
     Persistence Time: 2.72e+003 hr

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