ChemSpider 2D Image | 1-{3,5-Bis[(4-isopropylbenzyl)amino]-1H-1,2,4-triazol-1-yl}-1-propanone | C25H33N5O

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

  • Molecular FormulaC25H33N5O
  • Average mass419.562 Da
  • Monoisotopic mass419.268524 Da
  • ChemSpider ID5654001

More details:

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

1-{3,5-Bis[(4-isopropylbenzyl)amino]-1H-1,2,4-triazol-1-yl}-1-propanon [German] [ACD/IUPAC Name]
1-{3,5-Bis[(4-isopropylbenzyl)amino]-1H-1,2,4-triazol-1-yl}-1-propanone [ACD/IUPAC Name]
1-{3,5-Bis[(4-isopropylbenzyl)amino]-1H-1,2,4-triazol-1-yl}-1-propanone [French] [ACD/IUPAC Name]
1-{3,5-Bis[(4-isopropylbenzyl)amino]-1H-1,2,4-triazol-1-yl}propan-1-one
1-Propanone, 1-[3,5-bis[[[4-(1-methylethyl)phenyl]methyl]amino]-1H-1,2,4-triazol-1-yl]- [ACD/Index Name]
1-(3,5-bis{[4-(propan-2-yl)benzyl]amino}-1H-1,2,4-triazol-1-yl)propan-1-one
1-[3,5-bis({[(4-isopropylphenyl)methyl]amino})-1,2,4-triazol-1-yl]propan-1-one
1-[3,5-bis({[4-(propan-2-yl)phenyl]methyl}amino)-1H-1,2,4-triazol-1-yl]propan-1-one
1-[3,5-Bis-(4-isopropyl-benzylamino)-[1,2,4]triazol-1-yl]-propan-1-one
1-[3,5-bis[(4-propan-2-ylphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one
More...

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

ZINC04703247 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 595.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.7±3.0 kJ/mol
    Flash Point: 313.9±32.9 °C
    Index of Refraction: 1.594
    Molar Refractivity: 126.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.66
    ACD/LogD (pH 5.5): 5.50
    ACD/BCF (pH 5.5): 8853.69
    ACD/KOC (pH 5.5): 23274.50
    ACD/LogD (pH 7.4): 5.50
    ACD/BCF (pH 7.4): 8858.03
    ACD/KOC (pH 7.4): 23285.90
    Polar Surface Area: 72 Å2
    Polarizability: 50.0±0.5 10-24cm3
    Surface Tension: 40.3±7.0 dyne/cm
    Molar Volume: 371.8±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) =  6.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-011  (Modified Grain method)
    Subcooled liquid VP: 3.32E-009 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):  0.01251
       log Kow used: 6.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0109 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.311E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.17  (KowWin est)
  Log Kaw used:  -12.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1896
   Biowin2 (Non-Linear Model)     :   0.0037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8524  (months      )
   Biowin4 (Primary Survey Model) :   2.8886  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8652
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0323
 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):  4.43E-007 Pa (3.32E-009 mm Hg)
  Log Koa (Koawin est  ): 18.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.78 
       Octanol/air (Koa) model:  6.53E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.9133 E-12 cm3/molecule-sec
      Half-Life =     0.306 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.676 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.01E+006
      Log Koc:  6.303 

 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 = 4.049 (BCF = 1.119e+004)
       log Kow used: 6.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.818E+010  hours   (3.674E+009 days)
    Half-Life from Model Lake :  9.62E+011  hours   (4.008E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.76  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.99  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       1.38e-005       7.35         1000       
   Water     2.04            1.44e+003    1000       
   Soil      48              2.88e+003    1000       
   Sediment  50              1.3e+004     0          
     Persistence Time: 5.48e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement