ChemSpider 2D Image | 2-(2-Chlorophenyl)-8,9-dimethyl-7-[2-(4-morpholinyl)ethyl]-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine | C21H23ClN6O

2-(2-Chlorophenyl)-8,9-dimethyl-7-[2-(4-morpholinyl)ethyl]-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine

  • Molecular FormulaC21H23ClN6O
  • Average mass410.900 Da
  • Monoisotopic mass410.162201 Da
  • ChemSpider ID6334406

More details:

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

2-(2-Chlorophenyl)-8,9-dimethyl-7-[2-(4-morpholinyl)ethyl]-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine [ACD/IUPAC Name]
2-(2-Chlorophényl)-8,9-diméthyl-7-[2-(4-morpholinyl)éthyl]-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine [French] [ACD/IUPAC Name]
2-(2-Chlorphenyl)-8,9-dimethyl-7-[2-(4-morpholinyl)ethyl]-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin [German] [ACD/IUPAC Name]
7H-Pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine, 2-(2-chlorophenyl)-8,9-dimethyl-7-[2-(4-morpholinyl)ethyl]- [ACD/Index Name]
2-(2-Chloro-phenyl)-7,8-dimethyl-6-(2-morpholin-4-yl-ethyl)-6H-1,3,3a,5,6-pentaaza-as-indacene
2-(2-chlorophenyl)-8,9-dimethyl-7-[2-(morpholin-4-yl)ethyl]-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine
4-(2-(2-(2-chlorophenyl)-8,9-dimethyl-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-7-yl)ethyl)morpholine
903851-37-6 [RN]

    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: 1.714
    Molar Refractivity: 113.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.02
    ACD/LogD (pH 5.5): 2.84
    ACD/BCF (pH 5.5): 70.24
    ACD/KOC (pH 5.5): 585.57
    ACD/LogD (pH 7.4): 3.17
    ACD/BCF (pH 7.4): 150.44
    ACD/KOC (pH 7.4): 1254.19
    Polar Surface Area: 60 Å2
    Polarizability: 44.9±0.5 10-24cm3
    Surface Tension: 55.1±7.0 dyne/cm
    Molar Volume: 288.5±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-012  (Modified Grain method)
    Subcooled liquid VP: 5.79E-010 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):  2.929
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1202.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.17E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.633E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -15.768  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.108
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0738
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6713  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6548  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2858
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5471
 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):  7.72E-008 Pa (5.79E-010 mm Hg)
  Log Koa (Koawin est  ): 19.108
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  38.9 
       Octanol/air (Koa) model:  3.15E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.4576 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.732 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.429E+005
      Log Koc:  5.535 

 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 = 1.869 (BCF = 74)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  4.17E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.846E+014  hours   (1.186E+013 days)
    Half-Life from Model Lake : 3.105E+015  hours   (1.294E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       1.94e-008       1.46         1000       
   Water     5.25            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  0.366           3.89e+004    0          
     Persistence Time: 7.31e+003 hr

    Click to predict properties on the Chemicalize site


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