ChemSpider 2D Image | 1-[5-{2-[(2,6-Dichlorobenzyl)oxy]phenyl}-4-(2-methyl-2-propanyl)-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl]ethanone | C27H27Cl2N3O2

1-[5-{2-[(2,6-Dichlorobenzyl)oxy]phenyl}-4-(2-methyl-2-propanyl)-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl]ethanone

  • Molecular FormulaC27H27Cl2N3O2
  • Average mass496.428 Da
  • Monoisotopic mass495.148041 Da
  • ChemSpider ID2648615

More details:

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

1-[5-{2-[(2,6-Dichlorbenzyl)oxy]phenyl}-4-(2-methyl-2-propanyl)-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl]ethanon [German] [ACD/IUPAC Name]
1-[5-{2-[(2,6-Dichlorobenzyl)oxy]phenyl}-4-(2-methyl-2-propanyl)-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl]ethanone [ACD/IUPAC Name]
1-[5-{2-[(2,6-Dichlorobenzyl)oxy]phényl}-4-(2-méthyl-2-propanyl)-1-phényl-4,5-dihydro-1H-1,2,4-triazol-3-yl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[5-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-4-(1,1-dimethylethyl)-4,5-dihydro-1-phenyl-1H-1,2,4-triazol-3-yl]- [ACD/Index Name]
1-(4-TERT-BUTYL-5-[2-(2,6-DICHLORO-BENZYLOXY)-PHENYL]-1-PHENYL-4,5-DIHYDRO-1H-[1,2,4]TRIAZOL-3-YL)-ETHANONE
1-(4-tert-butyl-5-{2-[(2,6-dichlorobenzyl)oxy]phenyl}-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethanone
1-[4-tert-butyl-3-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
1-{4-tert-Butyl-5-[2-(2,6-dichloro-benzyloxy)-phenyl]-1-phenyl-4,5-dihydro-1H-[1,2,4]triazol-3-yl}-ethanone
309282-83-5 [RN]
3-acetyl-5-{2-[(2,6-dichlorophenyl)methoxy]phenyl}-4-(tert-butyl)-1-phenyl-1,2,4-triazoline

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

ChemDiv1_026319 [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: 585.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.5±3.0 kJ/mol
    Flash Point: 308.0±32.9 °C
    Index of Refraction: 1.605
    Molar Refractivity: 139.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.91
    ACD/LogD (pH 5.5): 6.09
    ACD/BCF (pH 5.5): 25052.24
    ACD/KOC (pH 5.5): 49008.12
    ACD/LogD (pH 7.4): 6.09
    ACD/BCF (pH 7.4): 25054.58
    ACD/KOC (pH 7.4): 49012.70
    Polar Surface Area: 45 Å2
    Polarizability: 55.1±0.5 10-24cm3
    Surface Tension: 43.0±7.0 dyne/cm
    Molar Volume: 403.3±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) =  5.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-012  (Modified Grain method)
    Subcooled liquid VP: 4.3E-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):  0.007378
       log Kow used: 5.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016354 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.61E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.541E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.87  (KowWin est)
  Log Kaw used:  -8.831  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.701
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2293
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4182  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7072  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3370
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7361
 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):  5.73E-008 Pa (4.3E-010 mm Hg)
  Log Koa (Koawin est  ): 14.701
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  52.3 
       Octanol/air (Koa) model:  123 
   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 = 219.1567 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.586 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    :  1.154E+006
      Log Koc:  6.062 

 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 = 3.817 (BCF = 6562)
       log Kow used: 5.87 (estimated)

 Volatilization from Water:
    Henry LC:  3.61E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.614E+007  hours   (1.506E+006 days)
    Half-Life from Model Lake : 3.942E+008  hours   (1.643E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.51  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.75  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       0.00588         1.17         1000       
   Water     1.79            4.32e+003    1000       
   Soil      51              8.64e+003    1000       
   Sediment  47.2            3.89e+004    0          
     Persistence Time: 8.7e+003 hr

    Click to predict properties on the Chemicalize site


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