ChemSpider 2D Image | 7-(4-Methoxyphenyl)-8,9-dimethyl-2-(3-pyridinyl)-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine | C21H18N6O

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

  • Molecular FormulaC21H18N6O
  • Average mass370.407 Da
  • Monoisotopic mass370.154205 Da
  • ChemSpider ID6338895

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

7-(4-Methoxyphenyl)-8,9-dimethyl-2-(3-pyridinyl)-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin [German] [ACD/IUPAC Name]
7-(4-Methoxyphenyl)-8,9-dimethyl-2-(3-pyridinyl)-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine [ACD/IUPAC Name]
7-(4-Méthoxyphényl)-8,9-diméthyl-2-(3-pyridinyl)-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine [French] [ACD/IUPAC Name]
7H-Pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine, 7-(4-methoxyphenyl)-8,9-dimethyl-2-(3-pyridinyl)- [ACD/Index Name]
4-[8,9-dimethyl-2-(3-pyridinyl)-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl methyl ether
6-(4-Methoxy-phenyl)-7,8-dimethyl-2-pyridin-3-yl-6H-1,3,3a,5,6-pentaaza-as-indacene
7-(4-methoxyphenyl)-8,9-dimethyl-2-(pyridin-3-yl)-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine
903851-95-6 [RN]
AGN-PC-0M7CKW
AKOS005537388
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC06669594 [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: 1.720
    Molar Refractivity: 107.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.30
    ACD/LogD (pH 5.5): 3.56
    ACD/BCF (pH 5.5): 296.61
    ACD/KOC (pH 5.5): 2047.01
    ACD/LogD (pH 7.4): 3.56
    ACD/BCF (pH 7.4): 296.81
    ACD/KOC (pH 7.4): 2048.33
    Polar Surface Area: 70 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 53.2±7.0 dyne/cm
    Molar Volume: 272.2±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-012  (Modified Grain method)
    Subcooled liquid VP: 7.73E-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):  0.3774
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7286 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.610E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -18.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6579
   Biowin2 (Non-Linear Model)     :   0.3806
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9586  (months      )
   Biowin4 (Primary Survey Model) :   3.2346  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0708
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0268
 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):  1.03E-007 Pa (7.73E-010 mm Hg)
  Log Koa (Koawin est  ): 21.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.1 
       Octanol/air (Koa) model:  1.12E+009 
   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 =  43.8456 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.927 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    :  1.92E+006
      Log Koc:  6.283 

 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 = 1.988 (BCF = 97.27)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.829E+016  hours   (2.846E+015 days)
    Half-Life from Model Lake :  7.45E+017  hours   (3.104E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       1.47e-010       5.85         1000       
   Water     9.22            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.774           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

    Click to predict properties on the Chemicalize site


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