ChemSpider 2D Image | (E)-N-{[8,9-Dimethyl-7-(6-methyl-2-pyridinyl)-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methoxy}-1-phenylmethanimine | C23H21N7O

(E)-N-{[8,9-Dimethyl-7-(6-methyl-2-pyridinyl)-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methoxy}-1-phenylmethanimine

  • Molecular FormulaC23H21N7O
  • Average mass411.459 Da
  • Monoisotopic mass411.180756 Da
  • ChemSpider ID17483793

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-N-{[8,9-Dimethyl-7-(6-methyl-2-pyridinyl)-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methoxy}-1-phenylmethanimin [German] [ACD/IUPAC Name]
(E)-N-{[8,9-Dimethyl-7-(6-methyl-2-pyridinyl)-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methoxy}-1-phenylmethanimine [ACD/IUPAC Name]
(E)-N-{[8,9-Diméthyl-7-(6-méthyl-2-pyridinyl)-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl]méthoxy}-1-phénylméthanimine [French] [ACD/IUPAC Name]
Benzaldehyde, O-[[8,9-dimethyl-7-(6-methyl-2-pyridinyl)-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl]oxime [ACD/Index Name]
(E)-benzaldehyde O-((8,9-dimethyl-7-(6-methylpyridin-2-yl)-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl)methyl) oxime
(E)-N-{[8,9-dimethyl-7-(6-methylpyridin-2-yl)-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methoxy}-1-phenylmethanimine
929813-78-5 [RN]
Benzaldehyde O-[7,8-dimethyl-6-(6-methyl-pyridin-2-yl)-6H-1,3,3a,5,6-pentaaza-as-indacen-2-ylmethyl]-oxime

    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: 1.703
    Molar Refractivity: 119.8±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.69
    ACD/LogD (pH 5.5): 4.25
    ACD/BCF (pH 5.5): 1000.65
    ACD/KOC (pH 5.5): 4888.78
    ACD/LogD (pH 7.4): 4.25
    ACD/BCF (pH 7.4): 1000.66
    ACD/KOC (pH 7.4): 4888.83
    Polar Surface Area: 82 Å2
    Polarizability: 47.5±0.5 10-24cm3
    Surface Tension: 52.6±7.0 dyne/cm
    Molar Volume: 309.0±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.41E-013  (Modified Grain method)
    Subcooled liquid VP: 1.65E-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):  0.05286
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21555 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.86E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.541E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -18.552  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6892
   Biowin2 (Non-Linear Model)     :   0.2805
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8732  (months      )
   Biowin4 (Primary Survey Model) :   3.0346  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4126
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2531
 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):  2.2E-008 Pa (1.65E-010 mm Hg)
  Log Koa (Koawin est  ): 22.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  136 
       Octanol/air (Koa) model:  1.36E+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 =  50.5811 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.538 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    :  4.952E+007
      Log Koc:  7.695 

 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 = 2.529 (BCF = 338.4)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  6.86E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.731E+017  hours   (7.214E+015 days)
    Half-Life from Model Lake : 1.889E+018  hours   (7.869E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       2.91e-010       5.08         1000       
   Water     8.23            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  3.91            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

    Click to predict properties on the Chemicalize site


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