ChemSpider 2D Image | CGP-47292 METHYL ESTER | C11H9F2N3O2

CGP-47292 METHYL ESTER

  • Molecular FormulaC11H9F2N3O2
  • Average mass253.205 Da
  • Monoisotopic mass253.066284 Da
  • ChemSpider ID11587358

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

1-(2,6-Difluorobenzyl)-1H-1,2,3-triazole-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H-1,2,3-Triazole-4-carboxylic acid, 1-[(2,6-difluorophenyl)methyl]-, methyl ester [ACD/Index Name]
20250865 [Beilstein]
217448-86-7 [RN]
CGP-47292 METHYL ESTER
Methyl 1-(2,6-difluorobenzyl)-1H-1,2,3-triazole-4-carboxylate [ACD/IUPAC Name]
Methyl 1-[(2,6-difluorophenyl)methyl]-1,2,3-triazole-4-carboxylate
Methyl 1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxylate
Methyl-1-(2,6-difluorbenzyl)-1H-1,2,3-triazol-4-carboxylat [German] [ACD/IUPAC Name]
T5NNNJ A1R BF FF& DVO1 [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6K1724ZSGB [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 374.8±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.2±3.0 kJ/mol
    Flash Point: 180.5±30.7 °C
    Index of Refraction: 1.575
    Molar Refractivity: 60.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.51
    ACD/LogD (pH 5.5): 1.70
    ACD/BCF (pH 5.5): 11.52
    ACD/KOC (pH 5.5): 200.13
    ACD/LogD (pH 7.4): 1.70
    ACD/BCF (pH 7.4): 11.52
    ACD/KOC (pH 7.4): 200.13
    Polar Surface Area: 57 Å2
    Polarizability: 23.8±0.5 10-24cm3
    Surface Tension: 41.4±7.0 dyne/cm
    Molar Volume: 181.6±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.09E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000464 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):  536.3
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7193.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.783E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -6.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.932
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8188
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9659  (months      )
   Biowin4 (Primary Survey Model) :   3.7383  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3149
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5393
 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):  0.0619 Pa (0.000464 mm Hg)
  Log Koa (Koawin est  ): 7.932
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.85E-005 
       Octanol/air (Koa) model:  2.1E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00175 
       Mackay model           :  0.00386 
       Octanol/air (Koa) model:  0.00168 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.9111 E-12 cm3/molecule-sec
      Half-Life =     2.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.135 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00281 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7842
      Log Koc:  3.894 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.767 (BCF = 5.844)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.104E+004  hours   (1710 days)
    Half-Life from Model Lake : 4.479E+005  hours   (1.866E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       0.157           52.3         1000       
   Water     26.2            1.44e+003    1000       
   Soil      73.5            2.88e+003    1000       
   Sediment  0.0925          1.3e+004     0          
     Persistence Time: 1.66e+003 hr

    Click to predict properties on the Chemicalize site


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