ChemSpider 2D Image | 1H-1,2,4-Triazol-1-ylmethyl 2,4-dichlorobenzoate | C10H7Cl2N3O2

1H-1,2,4-Triazol-1-ylmethyl 2,4-dichlorobenzoate

  • Molecular FormulaC10H7Cl2N3O2
  • Average mass272.087 Da
  • Monoisotopic mass270.991547 Da
  • ChemSpider ID560442

More details:

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

1H-1,2,4-Triazol-1-ylmethyl 2,4-dichlorobenzoate [ACD/IUPAC Name]
1H-1,2,4-Triazol-1-ylmethyl-2,4-dichlorbenzoat [German] [ACD/IUPAC Name]
2,4-Dichlorobenzoate de 1H-1,2,4-triazol-1-ylméthyle [French] [ACD/IUPAC Name]
2,4-Dichloro-benzoic acid [1,2,4]triazol-1-ylmethyl ester
2,4-dichlorobenzoic acid 1,2,4-triazol-1-ylmethyl ester
Benzoic acid, 2,4-dichloro-, 1H-1,2,4-triazol-1-ylmethyl ester [ACD/Index Name]
(1H-1,2,4-triazol-1-yl)methyl 2,4-dichlorobenzoate
1,2,4-triazol-1-ylmethyl 2,4-dichlorobenzoate
1,2,4-triazolylmethyl 2,4-dichlorobenzoate
299930-21-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2194/0092280 [DBID]
AG-690/11629021 [DBID]
BAS 00017890 [DBID]
ChemDiv2_002172 [DBID]
MLS000072079 [DBID]
SMR000000996 [DBID]
ZINC00268815 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 453.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.3±3.0 kJ/mol
    Flash Point: 228.2±31.5 °C
    Index of Refraction: 1.646
    Molar Refractivity: 65.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.12
    ACD/LogD (pH 5.5): 2.39
    ACD/BCF (pH 5.5): 38.38
    ACD/KOC (pH 5.5): 473.72
    ACD/LogD (pH 7.4): 2.39
    ACD/BCF (pH 7.4): 38.39
    ACD/KOC (pH 7.4): 473.79
    Polar Surface Area: 57 Å2
    Polarizability: 25.8±0.5 10-24cm3
    Surface Tension: 54.5±7.0 dyne/cm
    Molar Volume: 179.2±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.1E-006  (Modified Grain method)
    Subcooled liquid VP: 8.07E-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):  102.9
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1419.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.44E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.122E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -6.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.082
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4273
   Biowin2 (Non-Linear Model)     :   0.3086
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3249  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3535  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3493
   Biowin6 (MITI Non-Linear Model):   0.0919
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2478
 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):  0.0108 Pa (8.07E-005 mm Hg)
  Log Koa (Koawin est  ): 9.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000279 
       Octanol/air (Koa) model:  0.000296 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00997 
       Mackay model           :  0.0218 
       Octanol/air (Koa) model:  0.0232 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9063 E-12 cm3/molecule-sec
      Half-Life =     5.611 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    67.330 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0159 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4528
      Log Koc:  3.656 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.036E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.878  days   
  Kb Half-Life at pH 7:     198.784  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.317 (BCF = 20.76)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  8.44E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.144E+005  hours   (4768 days)
    Half-Life from Model Lake : 1.248E+006  hours   (5.202E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       0.0664          135          1000       
   Water     15.2            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  0.156           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

    Click to predict properties on the Chemicalize site


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