ChemSpider 2D Image | N,N'-Bis(4-ethylbenzyl)-1-(methylsulfonyl)-1H-1,2,4-triazole-3,5-diamine | C21H27N5O2S

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

  • Molecular FormulaC21H27N5O2S
  • Average mass413.536 Da
  • Monoisotopic mass413.188538 Da
  • ChemSpider ID5653999

More details:

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

1H-1,2,4-Triazole-3,5-diamine, N3,N5-bis[(4-ethylphenyl)methyl]-1-(methylsulfonyl)- [ACD/Index Name]
N,N'-Bis(4-ethylbenzyl)-1-(methylsulfonyl)-1H-1,2,4-triazol-3,5-diamin [German] [ACD/IUPAC Name]
N,N'-Bis(4-ethylbenzyl)-1-(methylsulfonyl)-1H-1,2,4-triazole-3,5-diamine [ACD/IUPAC Name]
N,N'-Bis(4-éthylbenzyl)-1-(méthylsulfonyl)-1H-1,2,4-triazole-3,5-diamine [French] [ACD/IUPAC Name]
3-N,5-N-bis[(4-ethylphenyl)methyl]-1-methylsulfonyl-1,2,4-triazole-3,5-diamine
860606-62-8 [RN]
N*3*,N*5*-Bis-(4-ethyl-benzyl)-1-methanesulfonyl-1H-[1,2,4]triazole-3,5-diamine
N3,N5-bis[(4-ethylphenyl)methyl]-1-methanesulfonyl-1,2,4-triazole-3,5-diamine
N3,N5-bis[(4-ethylphenyl)methyl]-1-methanesulfonyl-1H-1,2,4-triazole-3,5-diamine

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

ZINC04703245 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 624.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.5±3.0 kJ/mol
    Flash Point: 331.5±34.3 °C
    Index of Refraction: 1.622
    Molar Refractivity: 117.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.22
    ACD/LogD (pH 5.5): 4.24
    ACD/BCF (pH 5.5): 987.29
    ACD/KOC (pH 5.5): 4841.94
    ACD/LogD (pH 7.4): 4.24
    ACD/BCF (pH 7.4): 987.32
    ACD/KOC (pH 7.4): 4842.07
    Polar Surface Area: 97 Å2
    Polarizability: 46.4±0.5 10-24cm3
    Surface Tension: 47.6±7.0 dyne/cm
    Molar Volume: 332.3±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):  563.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.98E-012  (Modified Grain method)
    Subcooled liquid VP: 6.66E-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):  1.491
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.088E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -15.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.906
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1925
   Biowin2 (Non-Linear Model)     :   0.0040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8657  (months      )
   Biowin4 (Primary Survey Model) :   2.8973  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9893
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9800
 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):  8.88E-008 Pa (6.66E-010 mm Hg)
  Log Koa (Koawin est  ): 18.906
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.8 
       Octanol/air (Koa) model:  1.98E+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 =  32.5414 E-12 cm3/molecule-sec
      Half-Life =     0.329 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.944 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    :  1.204E+006
      Log Koc:  6.081 

 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 = 2.211 (BCF = 162.5)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.506E+013  hours   (2.711E+012 days)
    Half-Life from Model Lake : 7.098E+014  hours   (2.957E+013 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       1.86e-007       7.89         1000       
   Water     8.77            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.53            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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