ChemSpider 2D Image | N,N'-Bis(3,4-dimethoxybenzyl)-1H-1,2,4-triazole-3,5-diamine | C20H25N5O4

N,N'-Bis(3,4-dimethoxybenzyl)-1H-1,2,4-triazole-3,5-diamine

  • Molecular FormulaC20H25N5O4
  • Average mass399.444 Da
  • Monoisotopic mass399.190643 Da
  • ChemSpider ID1673166

More details:

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

1H-1,2,4-Triazole-3,5-diamine, N3,N5-bis[(3,4-dimethoxyphenyl)methyl]- [ACD/Index Name]
N,N'-Bis(3,4-dimethoxybenzyl)-1H-1,2,4-triazol-3,5-diamin [German] [ACD/IUPAC Name]
N,N'-Bis(3,4-dimethoxybenzyl)-1H-1,2,4-triazole-3,5-diamine [ACD/IUPAC Name]
N,N'-Bis(3,4-diméthoxybenzyl)-1H-1,2,4-triazole-3,5-diamine [French] [ACD/IUPAC Name]
3-N,5-N-bis[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine
833440-65-6 [RN]
N*3*,N*5*-Bis-(3,4-dimethoxy-benzyl)-1H-[1,2,4]triazole-3,5-diamine
N3,N5-bis[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine

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

MLS000052624 [DBID]
SMR000082198 [DBID]
ZINC02884200 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 610.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.6±3.0 kJ/mol
    Flash Point: 322.9±34.3 °C
    Index of Refraction: 1.639
    Molar Refractivity: 111.8±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 2.19
    ACD/LogD (pH 5.5): 2.61
    ACD/BCF (pH 5.5): 55.05
    ACD/KOC (pH 5.5): 591.60
    ACD/LogD (pH 7.4): 2.66
    ACD/BCF (pH 7.4): 62.35
    ACD/KOC (pH 7.4): 670.14
    Polar Surface Area: 103 Å2
    Polarizability: 44.3±0.5 10-24cm3
    Surface Tension: 54.6±3.0 dyne/cm
    Molar Volume: 310.5±3.0 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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.3E-012  (Modified Grain method)
    Subcooled liquid VP: 7.25E-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):  104.1
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.144 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.34E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.666E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -17.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6175
   Biowin2 (Non-Linear Model)     :   0.9252
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8141  (months      )
   Biowin4 (Primary Survey Model) :   3.3631  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0711
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0870
 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):  9.67E-008 Pa (7.25E-010 mm Hg)
  Log Koa (Koawin est  ): 19.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31 
       Octanol/air (Koa) model:  4.3E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.2329 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.134 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.933E+005
      Log Koc:  5.841 

 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 = 0.627 (BCF = 4.24)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  7.34E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.594E+016  hours   (6.643E+014 days)
    Half-Life from Model Lake : 1.739E+017  hours   (7.246E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       1.2e-009        2.27         1000       
   Water     29.6            1.44e+003    1000       
   Soil      70.3            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.65e+003 hr

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