ChemSpider 2D Image | N-[3-(6-Methyl[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]-2-(4-morpholinyl)acetamide | C22H22N6O2

N-[3-(6-Methyl[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]-2-(4-morpholinyl)acetamide

  • Molecular FormulaC22H22N6O2
  • Average mass402.449 Da
  • Monoisotopic mass402.180420 Da
  • ChemSpider ID1050940

More details:

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

4-Morpholineacetamide, N-[3-(6-methyl-1,2,4-triazolo[3,4-a]phthalazin-3-yl)phenyl]- [ACD/Index Name]
N-[3-(6-Méthyl[1,2,4]triazolo[3,4-a]phtalazin-3-yl)phényl]-2-(4-morpholinyl)acétamide [French] [ACD/IUPAC Name]
N-[3-(6-Methyl[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]-2-(4-morpholinyl)acetamid [German] [ACD/IUPAC Name]
N-[3-(6-Methyl[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]-2-(4-morpholinyl)acetamide [ACD/IUPAC Name]
573975-05-0 [RN]
N-[3-(6-methyl[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]-2-(morpholin-4-yl)acetamide
N-[3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]-2-morpholin-4-ylacetamide

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

MLS000052078 [DBID]
MLS000115469 [DBID]
SMR000081376 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.719
    Molar Refractivity: 113.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.43
    ACD/LogD (pH 5.5): 2.74
    ACD/BCF (pH 5.5): 68.71
    ACD/KOC (pH 5.5): 694.68
    ACD/LogD (pH 7.4): 2.79
    ACD/BCF (pH 7.4): 77.32
    ACD/KOC (pH 7.4): 781.75
    Polar Surface Area: 85 Å2
    Polarizability: 44.9±0.5 10-24cm3
    Surface Tension: 58.5±7.0 dyne/cm
    Molar Volume: 287.3±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-014  (Modified Grain method)
    Subcooled liquid VP: 6.27E-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):  7.685
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28539 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.891E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -19.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2681
   Biowin2 (Non-Linear Model)     :   0.0061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9173  (months      )
   Biowin4 (Primary Survey Model) :   3.1062  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2064
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6532
 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):  8.36E-010 Pa (6.27E-012 mm Hg)
  Log Koa (Koawin est  ): 20.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59E+003 
       Octanol/air (Koa) model:  1.34E+008 
   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 = 183.9870 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.698 Hrs
   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    :  1.747E+004
      Log Koc:  4.242 

 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 = 0.630 (BCF = 4.267)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.894E+017  hours   (2.039E+016 days)
    Half-Life from Model Lake : 5.339E+018  hours   (2.225E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       5.56e-009       1.4          1000       
   Water     29.3            1.44e+003    1000       
   Soil      70.6            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.65e+003 hr

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