ChemSpider 2D Image | 1-[2-(2,4-difluorophenyl)-2,3-epoxypropyl]-1h-1,2,4-triazole | C11H9F2N3O

1-[2-(2,4-difluorophenyl)-2,3-epoxypropyl]-1h-1,2,4-triazole

  • Molecular FormulaC11H9F2N3O
  • Average mass237.206 Da
  • Monoisotopic mass237.071365 Da
  • ChemSpider ID8306436

More details:

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

1-(((2RS)-2-(2,4-DIFLUOROPHENYL)OXIRAN-2-YL)METHYL)-1H-1,2,4-TRIAZOLE
1-[2-(2,4-difluorophenyl)-2,3-epoxypropyl]-1h-1,2,4-triazole
1-{[2-(2,4-Difluorophenyl)-2-oxiranyl]methyl}-1H-1,2,4-triazole [ACD/IUPAC Name]
1-{[2-(2,4-Difluorophényl)-2-oxiranyl]méthyl}-1H-1,2,4-triazole [French] [ACD/IUPAC Name]
1-{[2-(2,4-Difluorophenyl)oxiran-2-yl]methyl}-1H-1,2,4-triazole
1-{[2-(2,4-Difluorphenyl)-2-oxiranyl]methyl}-1H-1,2,4-triazol [German] [ACD/IUPAC Name]
1H-1,2,4-Triazole, 1-[[2-(2,4-difluorophenyl)oxiranyl]methyl]- [ACD/Index Name]
86386-76-7 [RN]
1-((2-(2,4-difluorophenyl)oxiran-2-yl)methyl)-1H-1,2,4-triazole
1-((2-(2,4-Difluorophenyl)oxiranyl)methyl)-1H-1,2,4-triazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

616851VAC8 [DBID]
UNII:616851VAC8 [DBID]
AO-366/25096001 [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: 370.5±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.7±3.0 kJ/mol
Flash Point: 177.9±30.7 °C
Index of Refraction: 1.625
Molar Refractivity: 57.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.66
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 4.71
ACD/KOC (pH 5.5): 105.39
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 4.72
ACD/KOC (pH 7.4): 105.71
Polar Surface Area: 43 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 46.3±7.0 dyne/cm
Molar Volume: 162.1±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000186  (Modified Grain method)
    Subcooled liquid VP: 0.00123 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):  1785
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10466 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.77E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.252E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -6.498  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.5167
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6403  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3692  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2205
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3266
 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):  0.164 Pa (0.00123 mm Hg)
  Log Koa (Koawin est  ): 7.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E-005 
       Octanol/air (Koa) model:  1.94E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00066 
       Mackay model           :  0.00146 
       Octanol/air (Koa) model:  0.00155 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4381 E-12 cm3/molecule-sec
      Half-Life =     1.438 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.256 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5208
      Log Koc:  3.717 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.585E+003  L/mol-sec
  Ka Half-Life at pH 7:       1.215  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.375 (BCF = 2.373)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  7.77E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.161E+005  hours   (4836 days)
    Half-Life from Model Lake : 1.266E+006  hours   (5.276E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.0528          34.5         1000       
   Water     40.2            4.32e+003    1000       
   Soil      59.7            8.64e+003    1000       
   Sediment  0.0997          3.89e+004    0          
     Persistence Time: 1.89e+003 hr

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