ChemSpider 2D Image | 2-(3,4-Dimethoxybenzyl)-8,9-dimethyl-7-(3-pyridinyl)-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine | C23H22N6O2

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

  • Molecular FormulaC23H22N6O2
  • Average mass414.460 Da
  • Monoisotopic mass414.180420 Da
  • ChemSpider ID17482621

More details:

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

2-(3,4-Dimethoxybenzyl)-8,9-dimethyl-7-(3-pyridinyl)-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin [German] [ACD/IUPAC Name]
2-(3,4-Dimethoxybenzyl)-8,9-dimethyl-7-(3-pyridinyl)-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine [ACD/IUPAC Name]
2-(3,4-Diméthoxybenzyl)-8,9-diméthyl-7-(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, 2-[(3,4-dimethoxyphenyl)methyl]-8,9-dimethyl-7-(3-pyridinyl)- [ACD/Index Name]
2-(3,4-Dimethoxy-benzyl)-7,8-dimethyl-6-pyridin-3-yl-6H-1,3,3a,5,6-pentaaza-as-indacene
2-(3,4-dimethoxybenzyl)-8,9-dimethyl-7-(pyridin-3-yl)-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine
903852-22-2 [RN]
AGN-PC-00YXZS
AKOS005544400
AO-022/43455483
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    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: 1.686
    Molar Refractivity: 118.0±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.29
    ACD/LogD (pH 5.5): 3.09
    ACD/BCF (pH 5.5): 131.50
    ACD/KOC (pH 5.5): 1143.66
    ACD/LogD (pH 7.4): 3.09
    ACD/BCF (pH 7.4): 131.54
    ACD/KOC (pH 7.4): 1143.99
    Polar Surface Area: 79 Å2
    Polarizability: 46.8±0.5 10-24cm3
    Surface Tension: 50.0±7.0 dyne/cm
    Molar Volume: 309.9±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.65E-013  (Modified Grain method)
    Subcooled liquid VP: 2.19E-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):  0.181
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.72298 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.305E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -19.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8235
   Biowin2 (Non-Linear Model)     :   0.8472
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7283  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1797  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0702
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0453
 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):  2.92E-008 Pa (2.19E-010 mm Hg)
  Log Koa (Koawin est  ): 22.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  103 
       Octanol/air (Koa) model:  1.88E+010 
   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 =  91.4900 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.403 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    :  2.521E+006
      Log Koc:  6.402 

 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 = 2.030 (BCF = 107.3)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.055E+018  hours   (4.395E+016 days)
    Half-Life from Model Lake : 1.151E+019  hours   (4.795E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       1.39e-011       2.81         1000       
   Water     4.7             4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.588           3.89e+004    0          
     Persistence Time: 7.65e+003 hr

    Click to predict properties on the Chemicalize site


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