ChemSpider 2D Image | 5-Methyl-7-phenyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine | C21H21N5O3

5-Methyl-7-phenyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine

  • Molecular FormulaC21H21N5O3
  • Average mass391.423 Da
  • Monoisotopic mass391.164429 Da
  • ChemSpider ID8062419

More details:






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

5-Methyl-7-phenyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amin [German] [ACD/IUPAC Name]
5-Methyl-7-phenyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine [ACD/IUPAC Name]
5-Méthyl-7-phényl-N-(3,4,5-triméthoxyphényl)imidazo[5,1-f][1,2,4]triazin-2-amine [French] [ACD/IUPAC Name]
Imidazo[5,1-f][1,2,4]triazin-2-amine, 5-methyl-7-phenyl-N-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
5-methyl-7-phenyl-N -(3,4,5-trimethoxyphenyl) imidazo[1,5-f][1,2,4] triazin-2-amine
5-Methyl-7-phenyl-N-(3,4,5-trimethoxyphenyl)-imidazo[5,1-f][1,2,4]triazin-2-amine
5-METHYL-7-PHENYL-N-(3,4,5-TRIMETHOXYPHENYL)-IMIDAZO[5,1-F][1,2,4]-TRIAZIN-2-AMINE
774460-91-2 [RN]
IMIDAZO[5,1-F][1,2,4]TRIAZIN-2-AMINE,5-METHYL-7-PHENYL-N-(3,4,5-TRIMETHOXYPHENYL)-
MFCD10565675

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: 1.639
Molar Refractivity: 108.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 83.17
ACD/KOC (pH 5.5): 807.97
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 89.04
ACD/KOC (pH 7.4): 865.02
Polar Surface Area: 83 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 46.0±7.0 dyne/cm
Molar Volume: 302.0±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.2E-013  (Modified Grain method)
    Subcooled liquid VP: 1.84E-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):  2.466
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19541 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Triazines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.62E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.295E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -11.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.414
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9059
   Biowin2 (Non-Linear Model)     :   0.9907
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9720  (months      )
   Biowin4 (Primary Survey Model) :   3.3423  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0841
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0634
 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):  2.45E-008 Pa (1.84E-010 mm Hg)
  Log Koa (Koawin est  ): 15.414
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  122 
       Octanol/air (Koa) model:  637 
   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 = 402.6248 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.127 Min
   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    :  1.297E+005
      Log Koc:  5.113 

 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 = 2.138 (BCF = 137.3)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  4.62E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.507E+010  hours   (1.045E+009 days)
    Half-Life from Model Lake : 2.735E+011  hours   (1.14E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       0.00164         0.638        1000       
   Water     9.35            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  1.3             1.3e+004     0          
     Persistence Time: 2.68e+003 hr




                    

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