ChemSpider 2D Image | 2,5-Dibutyl-4-{[2'-(2H-tetrazol-5-yl)-4-biphenylyl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one | C24H29N7O

2,5-Dibutyl-4-{[2'-(2H-tetrazol-5-yl)-4-biphenylyl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

  • Molecular FormulaC24H29N7O
  • Average mass431.533 Da
  • Monoisotopic mass431.243347 Da
  • ChemSpider ID116331

More details:

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

2,5-Dibutyl-4-{[2'-(2H-tetrazol-5-yl)-4-biphenylyl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-on [German] [ACD/IUPAC Name]
2,5-Dibutyl-4-{[2'-(2H-tetrazol-5-yl)-4-biphenylyl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one [ACD/IUPAC Name]
2,5-Dibutyl-4-{[2'-(2H-tétrazol-5-yl)-4-biphénylyl]méthyl}-2,4-dihydro-3H-1,2,4-triazol-3-one [French] [ACD/IUPAC Name]
2,5-dibutyl-4-{[2'-(2H-tetrazol-5-yl)biphenyl-4-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
3H-1,2,4-Triazol-3-one, 2,5-dibutyl-2,4-dihydro-4-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]- [ACD/Index Name]
133690-62-7 [RN]
2,5-Dibutyl-2,4-dihydro-4-((2-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4'-yl)methyl)-3H-1,2,4-triazol-3-one
2,5-Dibutyl-4-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-2,4-dihydro-[1,2,4]triazol-3-one(SC-15316)
2,5-Dibutyl-4-[2'-(2H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-[1,2,4]triazolidin-3-one
2,5-Dibutyl-4-[2'-(2H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-2,4-dihydro-[1,2,4]triazol-3-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SC 51316 [DBID]
SC-51316 [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: 616.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.4±3.0 kJ/mol
Flash Point: 326.6±34.3 °C
Index of Refraction: 1.655
Molar Refractivity: 126.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 19.11
ACD/KOC (pH 5.5): 125.42
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 3.81
ACD/KOC (pH 7.4): 25.02
Polar Surface Area: 90 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 50.3±7.0 dyne/cm
Molar Volume: 345.2±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  658.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-015  (Modified Grain method)
    Subcooled liquid VP: 2.17E-012 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):  0.1459
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029979 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.062E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -13.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.206
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7590
   Biowin2 (Non-Linear Model)     :   0.6383
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8422  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7633  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2643
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5734
 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):  2.89E-010 Pa (2.17E-012 mm Hg)
  Log Koa (Koawin est  ): 18.206
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E+004 
       Octanol/air (Koa) model:  3.94E+005 
   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 =  24.1314 E-12 cm3/molecule-sec
      Half-Life =     0.443 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.319 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    :  4.789E+007
      Log Koc:  7.680 

 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 = 3.019 (BCF = 1046)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.181E+012  hours   (4.92E+010 days)
    Half-Life from Model Lake : 1.288E+013  hours   (5.367E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       0.0134          10.6         1000       
   Water     13.7            360          1000       
   Soil      75.5            720          1000       
   Sediment  10.8            3.24e+003    0          
     Persistence Time: 860 hr

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