ChemSpider 2D Image | (E)-1-(3,4-Dimethoxyphenyl)-N-{[8,9-dimethyl-7-(2-pyridinylmethyl)-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methoxy}methanimine | C25H25N7O3

(E)-1-(3,4-Dimethoxyphenyl)-N-{[8,9-dimethyl-7-(2-pyridinylmethyl)-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methoxy}methanimine

  • Molecular FormulaC25H25N7O3
  • Average mass471.511 Da
  • Monoisotopic mass471.201874 Da
  • ChemSpider ID17486529
  • Double-bond stereo - Double-bond stereo


More details:






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

(E)-1-(3,4-Dimethoxyphenyl)-N-{[8,9-dimethyl-7-(2-pyridinylmethyl)-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methoxy}methanimin [German] [ACD/IUPAC Name]
(E)-1-(3,4-Dimethoxyphenyl)-N-{[8,9-dimethyl-7-(2-pyridinylmethyl)-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methoxy}methanimine [ACD/IUPAC Name]
(E)-1-(3,4-Diméthoxyphényl)-N-{[8,9-diméthyl-7-(2-pyridinylméthyl)-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl]méthoxy}méthanimine [French] [ACD/IUPAC Name]
Benzaldehyde, 3,4-dimethoxy-, O-[[8,9-dimethyl-7-(2-pyridinylmethyl)-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl]oxime [ACD/Index Name]
(E)-1-(3,4-dimethoxyphenyl)-N-{[8,9-dimethyl-7-(pyridin-2-ylmethyl)-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methoxy}methanimine
(E)-3,4-dimethoxybenzaldehyde O-((8,9-dimethyl-7-(pyridin-2-ylmethyl)-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl)methyl) oxime
3,4-Dimethoxy-benzaldehyde O-(7,8-dimethyl-6-pyridin-2-ylmethyl-6H-1,3,3a,5,6-pentaaza-as-indacen-2-ylmethyl)-oxime
929851-70-7 [RN]
C25H25N7O3

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.668
Molar Refractivity: 131.6±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 365.73
ACD/KOC (pH 5.5): 2376.47
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 366.83
ACD/KOC (pH 7.4): 2383.68
Polar Surface Area: 101 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 50.2±7.0 dyne/cm
Molar Volume: 353.1±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-014  (Modified Grain method)
    Subcooled liquid VP: 1.46E-011 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):  0.9915
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.053245 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.752E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -18.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7417
   Biowin2 (Non-Linear Model)     :   0.5807
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6771  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1659  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3053
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1855
 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):  1.95E-009 Pa (1.46E-011 mm Hg)
  Log Koa (Koawin est  ): 22.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E+003 
       Octanol/air (Koa) model:  3.52E+009 
   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 =  91.7843 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.398 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    :  2.858E+007
      Log Koc:  7.456 

 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 = 2.213 (BCF = 163.2)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.234E+017  hours   (5.143E+015 days)
    Half-Life from Model Lake : 1.347E+018  hours   (5.611E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       2.06e-009       2.8          1000       
   Water     4.31            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  1.02            3.89e+004    0          
     Persistence Time: 7.92e+003 hr




                    

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