InChI=1/C15H11ClN2O/c1-10-6-2-3-7-11(10)14-17-18-15(19-14)12-8-4-5-9-13(12)16/h2-9H,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	694189
Empirical Formula:	C₁₅H₁₁ClN₂O
Molecular Weight:	270.7136
Nominal Mass:	270 Da
Average Mass:	270.7136 Da
Monoisotopic Mass:	270.055991 Da

Systematic Name:

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

SMILES:

Clc1ccccc1c2nnc(o2)c3ccccc3C Copy

InChI:

InChI=1/C15H11ClN2O/c1-10-6-2-3-7-11(10)14-17-18-15(19-14)12-8-4-5-9-13(12)16/h2-9H,1H3 Copy

InChIKey:

USJCCQKJFURZDK-UHFFFAOYAZ

Std. InChI:

InChI=1S/C15H11ClN2O/c1-10-6-2-3-7-11(10)14-17-18-15(19-14)12-8-4-5-9-13(12)16/h2-9H,1H3 Copy

Std. InChIKey:

USJCCQKJFURZDK-UHFFFAOYSA-N

Patents

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Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	4.78	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	38.92 Å²
Index of Refraction:	1.592	Molar Refractivity:	73.63 cm³
Molar Volume:	217.4 cm³	Polarizability:	29.19 10^-24cm³
Surface Tension:	47.1 dyne/cm	Density:	1.244 g/cm³
Flash Point:	211 °C	Enthalpy of Vaporization:	65.36 kJ/mol
Boiling Point:	425.3 °C at 760 mmHg	Vapour Pressure:	4.8E-07 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.65E-008  (Modified Grain method)
    Subcooled liquid VP: 1.51E-006 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):  13.74
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3216 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.206E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -6.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4909
   Biowin2 (Non-Linear Model)     :   0.0933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3195  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2233  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0201
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7014
 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):  0.000201 Pa (1.51E-006 mm Hg)
  Log Koa (Koawin est  ): 9.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0149 
       Octanol/air (Koa) model:  0.00195 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.35 
       Mackay model           :  0.544 
       Octanol/air (Koa) model:  0.135 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.2774 E-12 cm3/molecule-sec
      Half-Life =     1.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.835 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.447 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.793E+004
      Log Koc:  4.579 

 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 = 2.113 (BCF = 129.6)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.981E+004  hours   (2909 days)
    Half-Life from Model Lake : 7.617E+005  hours   (3.174E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       0.129           27.7         1000       
   Water     12.3            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  1.27            8.1e+003     0          
     Persistence Time: 1.68e+003 hr

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