ChemSpider 2D Image | 5-(4-Butylphenyl)-3-(2-chlorophenyl)-1,2,4-oxadiazole | C18H17ClN2O

5-(4-Butylphenyl)-3-(2-chlorophenyl)-1,2,4-oxadiazole

  • Molecular FormulaC18H17ClN2O
  • Average mass312.793 Da
  • Monoisotopic mass312.102936 Da
  • ChemSpider ID1367791

More details:

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

1,2,4-Oxadiazole, 5-(4-butylphenyl)-3-(2-chlorophenyl)- [ACD/Index Name]
5-(4-Butyl-phenyl)-3-(2-chloro-phenyl)-[1,2,4]oxadiazole
5-(4-Butylphenyl)-3-(2-chlorophenyl)-1,2,4-oxadiazole [ACD/IUPAC Name]
5-(4-Butylphényl)-3-(2-chlorophényl)-1,2,4-oxadiazole [French] [ACD/IUPAC Name]
5-(4-Butylphenyl)-3-(2-chlorphenyl)-1,2,4-oxadiazol [German] [ACD/IUPAC Name]
330460-54-3 [RN]
AC1LWB18
AGN-PC-0K8LH6
AKOS000618871
MolPort-001-942-949
More...

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

AG-690/11664175 [DBID]
BAS 00679815 [DBID]
ZINC02058482 [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: 450.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 68.2±3.0 kJ/mol
    Flash Point: 226.3±31.5 °C
    Index of Refraction: 1.570
    Molar Refractivity: 87.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.38
    ACD/LogD (pH 5.5): 5.74
    ACD/BCF (pH 5.5): 13610.79
    ACD/KOC (pH 5.5): 31668.08
    ACD/LogD (pH 7.4): 5.74
    ACD/BCF (pH 7.4): 13610.79
    ACD/KOC (pH 7.4): 31668.08
    Polar Surface Area: 39 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 44.1±3.0 dyne/cm
    Molar Volume: 267.0±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) =  5.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-008  (Modified Grain method)
    Subcooled liquid VP: 9.31E-007 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):  0.09169
       log Kow used: 5.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.065688 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.741E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.92  (KowWin est)
  Log Kaw used:  -4.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5793
   Biowin2 (Non-Linear Model)     :   0.2635
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5248  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4316  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1030
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7967
 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):  0.000124 Pa (9.31E-007 mm Hg)
  Log Koa (Koawin est  ): 10.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0242 
       Octanol/air (Koa) model:  0.0188 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.466 
       Mackay model           :  0.659 
       Octanol/air (Koa) model:  0.601 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.9938 E-12 cm3/molecule-sec
      Half-Life =     0.823 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.878 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.563 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.442E+005
      Log Koc:  5.388 

 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 = 3.855 (BCF = 7159)
       log Kow used: 5.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3909  hours   (162.9 days)
    Half-Life from Model Lake :  4.28E+004  hours   (1783 days)

 Removal In Wastewater Treatment:
    Total removal:              91.78  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.01  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       0.19            19.8         1000       
   Water     4.11            900          1000       
   Soil      41.8            1.8e+003     1000       
   Sediment  53.9            8.1e+003     0          
     Persistence Time: 2.66e+003 hr

    Click to predict properties on the Chemicalize site


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