ChemSpider 2D Image | 3-(2-Chloro-6-fluorobenzyl)-5-phenyl-1,2,4-oxadiazole | C15H10ClFN2O

3-(2-Chloro-6-fluorobenzyl)-5-phenyl-1,2,4-oxadiazole

  • Molecular FormulaC15H10ClFN2O
  • Average mass288.704 Da
  • Monoisotopic mass288.046570 Da
  • ChemSpider ID763791

More details:

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

1,2,4-Oxadiazole, 3-[(2-chloro-6-fluorophenyl)methyl]-5-phenyl- [ACD/Index Name]
3-(2-Chlor-6-fluorbenzyl)-5-phenyl-1,2,4-oxadiazol [German] [ACD/IUPAC Name]
3-(2-Chloro-6-fluorobenzyl)-5-phenyl-1,2,4-oxadiazole [ACD/IUPAC Name]
3-(2-Chloro-6-fluorobenzyl)-5-phényl-1,2,4-oxadiazole [French] [ACD/IUPAC Name]
3-[(2-CHLORO-6-FLUOROPHENYL)METHYL]-5-PHENYL-1,2,4-OXADIAZOLE
6134-15-2 [RN]
6180-87-6 [RN]
Tris(2-ethylhexyl) propane-1,2,3-tricarboxylate

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

BIM-0007961.P001 [DBID]
CBMicro_007758 [DBID]
ZINC00442864 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 426.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 211.8±31.5 °C
Index of Refraction: 1.585
Molar Refractivity: 73.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 4.46
ACD/BCF (pH 5.5): 1432.88
ACD/KOC (pH 5.5): 6321.38
ACD/LogD (pH 7.4): 4.46
ACD/BCF (pH 7.4): 1432.88
ACD/KOC (pH 7.4): 6321.38
Polar Surface Area: 39 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 219.5±3.0 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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.82E-007  (Modified Grain method)
    Subcooled liquid VP: 1.69E-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):  1.73
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0934 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.937E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -5.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1996
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8948  (months      )
   Biowin4 (Primary Survey Model) :   3.2157  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1132
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2332
 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):  0.00225 Pa (1.69E-005 mm Hg)
  Log Koa (Koawin est  ): 9.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00133 
       Octanol/air (Koa) model:  0.00168 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0459 
       Mackay model           :  0.0963 
       Octanol/air (Koa) model:  0.118 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.4146 E-12 cm3/molecule-sec
      Half-Life =     1.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.324 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0711 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.853E+004
      Log Koc:  4.836 

 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 = 2.831 (BCF = 678.3)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7159  hours   (298.3 days)
    Half-Life from Model Lake : 7.824E+004  hours   (3260 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       0.251           24.6         1000       
   Water     9.64            1.44e+003    1000       
   Soil      78.4            2.88e+003    1000       
   Sediment  11.7            1.3e+004     0          
     Persistence Time: 2.3e+003 hr

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