ChemSpider 2D Image | 1-{3,5-Bis[(3,4-dimethoxybenzyl)amino]-1H-1,2,4-triazol-1-yl}-2-methyl-1-propanone | C24H31N5O5

1-{3,5-Bis[(3,4-dimethoxybenzyl)amino]-1H-1,2,4-triazol-1-yl}-2-methyl-1-propanone

  • Molecular FormulaC24H31N5O5
  • Average mass469.533 Da
  • Monoisotopic mass469.232513 Da
  • ChemSpider ID17518095

More details:

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

1-{3,5-Bis[(3,4-dimethoxybenzyl)amino]-1H-1,2,4-triazol-1-yl}-2-methyl-1-propanon [German] [ACD/IUPAC Name]
1-{3,5-Bis[(3,4-dimethoxybenzyl)amino]-1H-1,2,4-triazol-1-yl}-2-methyl-1-propanone [ACD/IUPAC Name]
1-{3,5-Bis[(3,4-diméthoxybenzyl)amino]-1H-1,2,4-triazol-1-yl}-2-méthyl-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-[3,5-bis[[(3,4-dimethoxyphenyl)methyl]amino]-1H-1,2,4-triazol-1-yl]-2-methyl- [ACD/Index Name]
1-[3,5-bis({[(3,4-dimethoxyphenyl)methyl]amino})-1,2,4-triazol-1-yl]-2-methylpropan-1-one
1-[3,5-bis({[(3,4-dimethoxyphenyl)methyl]amino})-1H-1,2,4-triazol-1-yl]-2-methylpropan-1-one
1-[3,5-Bis-(3,4-dimethoxy-benzylamino)-[1,2,4]triazol-1-yl]-2-methyl-propan-1-one
1-[3,5-bis[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one
1-{3,5-bis[(3,4-dimethoxybenzyl)amino]-1H-1,2,4-triazol-1-yl}-2-methylpropan-1-one
765929-91-7 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 647.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.4±3.0 kJ/mol
    Flash Point: 345.1±34.3 °C
    Index of Refraction: 1.582
    Molar Refractivity: 127.0±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 2.81
    ACD/LogD (pH 5.5): 3.03
    ACD/BCF (pH 5.5): 117.25
    ACD/KOC (pH 5.5): 1053.51
    ACD/LogD (pH 7.4): 3.03
    ACD/BCF (pH 7.4): 117.29
    ACD/KOC (pH 7.4): 1053.86
    Polar Surface Area: 109 Å2
    Polarizability: 50.3±0.5 10-24cm3
    Surface Tension: 41.7±7.0 dyne/cm
    Molar Volume: 380.7±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.97E-013  (Modified Grain method)
    Subcooled liquid VP: 2.49E-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):  3.303
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.82E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.678E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -17.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.584
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5841
   Biowin2 (Non-Linear Model)     :   0.8206
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6592  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2620  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3295
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2380
 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):  3.32E-008 Pa (2.49E-010 mm Hg)
  Log Koa (Koawin est  ): 20.584
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  90.4 
       Octanol/air (Koa) model:  9.42E+007 
   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 = 115.7487 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.109 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    :  6.725E+005
      Log Koc:  5.828 

 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 = 1.582 (BCF = 38.16)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  5.82E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.18E+016  hours   (9.083E+014 days)
    Half-Life from Model Lake : 2.378E+017  hours   (9.908E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       7.48e-010       2.22         1000       
   Water     7.12            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  0.181           3.89e+004    0          
     Persistence Time: 6.37e+003 hr

    Click to predict properties on the Chemicalize site


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