ChemSpider 2D Image | [1-(4-Chlorophenyl)-1H-1,2,3-triazol-4-yl]methyl pivalate | C14H16ClN3O2

[1-(4-Chlorophenyl)-1H-1,2,3-triazol-4-yl]methyl pivalate

  • Molecular FormulaC14H16ClN3O2
  • Average mass293.749 Da
  • Monoisotopic mass293.093109 Da
  • ChemSpider ID1217574

More details:

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

[1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl]methyl 2,2-dimethylpropanoate
[1-(4-Chlorophenyl)-1H-1,2,3-triazol-4-yl]methyl pivalate [ACD/IUPAC Name]
[1-(4-Chlorphenyl)-1H-1,2,3-triazol-4-yl]methylpivalat [German] [ACD/IUPAC Name]
338419-28-6 [RN]
Pivalate de [1-(4-chlorophényl)-1H-1,2,3-triazol-4-yl]méthyle [French] [ACD/IUPAC Name]
Propanoic acid, 2,2-dimethyl-, [1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl]methyl ester [ACD/Index Name]
MFCD00140951 [MDL number]

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

MLS000543360 [DBID]
SMR000169329 [DBID]
ZINC01387987 [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: 409.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.1±3.0 kJ/mol
    Flash Point: 201.3±31.5 °C
    Index of Refraction: 1.580
    Molar Refractivity: 78.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.34
    ACD/LogD (pH 5.5): 3.15
    ACD/BCF (pH 5.5): 146.51
    ACD/KOC (pH 5.5): 1235.79
    ACD/LogD (pH 7.4): 3.15
    ACD/BCF (pH 7.4): 146.51
    ACD/KOC (pH 7.4): 1235.79
    Polar Surface Area: 57 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 42.4±7.0 dyne/cm
    Molar Volume: 237.1±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-006  (Modified Grain method)
    Subcooled liquid VP: 2.25E-005 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):  21.42
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  101.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.129E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -8.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4155
   Biowin2 (Non-Linear Model)     :   0.3054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2715  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3341  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2424
   Biowin6 (MITI Non-Linear Model):   0.0576
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4518
 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):  0.003 Pa (2.25E-005 mm Hg)
  Log Koa (Koawin est  ): 12.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.001 
       Octanol/air (Koa) model:  0.449 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0349 
       Mackay model           :  0.0741 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.2337 E-12 cm3/molecule-sec
      Half-Life =     3.308 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    39.692 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0545 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.954E+004
      Log Koc:  4.291 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.957E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.123  years  
  Kb Half-Life at pH 7:      11.225  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.820 (BCF = 66.02)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.03E+007  hours   (1.679E+006 days)
    Half-Life from Model Lake : 4.396E+008  hours   (1.832E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       0.000195        79.4         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.508           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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