ChemSpider 2D Image | N,N'-Bis(3,4-dimethoxybenzyl)-1-(ethylsulfonyl)-1H-1,2,4-triazole-3,5-diamine | C22H29N5O6S

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

  • Molecular FormulaC22H29N5O6S
  • Average mass491.561 Da
  • Monoisotopic mass491.183868 Da
  • ChemSpider ID17518102

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]-1-(ethylsulfonyl)- [ACD/Index Name]
N,N'-Bis(3,4-dimethoxybenzyl)-1-(ethylsulfonyl)-1H-1,2,4-triazol-3,5-diamin [German] [ACD/IUPAC Name]
N,N'-Bis(3,4-dimethoxybenzyl)-1-(ethylsulfonyl)-1H-1,2,4-triazole-3,5-diamine [ACD/IUPAC Name]
N,N'-Bis(3,4-diméthoxybenzyl)-1-(éthylsulfonyl)-1H-1,2,4-triazole-3,5-diamine [French] [ACD/IUPAC Name]
3-N,5-N-bis[(3,4-dimethoxyphenyl)methyl]-1-ethylsulfonyl-1,2,4-triazole-3,5-diamine
765929-99-5 [RN]
N*3*,N*5*-Bis-(3,4-dimethoxy-benzyl)-1-ethanesulfonyl-1H-[1,2,4]triazole-3,5-diamine
N3,N5-bis[(3,4-dimethoxyphenyl)methyl]-1-(ethanesulfonyl)-1,2,4-triazole-3,5-diamine
N3,N5-bis[(3,4-dimethoxyphenyl)methyl]-1-(ethanesulfonyl)-1H-1,2,4-triazole-3,5-diamine

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 685.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.5±3.0 kJ/mol
    Flash Point: 368.1±34.3 °C
    Index of Refraction: 1.597
    Molar Refractivity: 126.8±0.5 cm3
    #H bond acceptors: 11
    #H bond donors: 2
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 2.24
    ACD/LogD (pH 5.5): 2.43
    ACD/BCF (pH 5.5): 41.78
    ACD/KOC (pH 5.5): 503.34
    ACD/LogD (pH 7.4): 2.43
    ACD/BCF (pH 7.4): 41.78
    ACD/KOC (pH 7.4): 503.35
    Polar Surface Area: 134 Å2
    Polarizability: 50.3±0.5 10-24cm3
    Surface Tension: 46.6±7.0 dyne/cm
    Molar Volume: 372.4±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-014  (Modified Grain method)
    Subcooled liquid VP: 1.84E-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):  43.76
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.986 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.513E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -20.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5737
   Biowin2 (Non-Linear Model)     :   0.7699
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6105  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2302  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2953
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0334
 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-009 Pa (1.84E-011 mm Hg)
  Log Koa (Koawin est  ): 21.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E+003 
       Octanol/air (Koa) model:  1.3E+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 = 120.6854 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.064 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    :  1.263E+006
      Log Koc:  6.101 

 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 = 0.443 (BCF = 2.775)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.339E+018  hours   (3.891E+017 days)
    Half-Life from Model Lake : 1.019E+020  hours   (4.245E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       8.44e-011       2.13         1000       
   Water     37.8            4.32e+003    1000       
   Soil      62.1            8.64e+003    1000       
   Sediment  0.0978          3.89e+004    0          
     Persistence Time: 2.05e+003 hr

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