InChI=1/C24H26ClN3O3/c1-2-3-14-30-21-11-9-17(10-12-21)24(29)28-13-5-7-19(16-28)23-26-22(27-31-23)18-6-4-8-20(25)15-18/h4,6,8-12,15,19H,2-3,5,7,13-14,16H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	2782125
Empirical Formula:	C₂₄H₂₆ClN₃O₃
Molecular Weight:	439.9345
Nominal Mass:	439 Da
Average Mass:	439.9345 Da
Monoisotopic Mass:	439.166269 Da

Systematic Name:

1-[(4-butoxyphenyl)carbonyl]-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine

SMILES:

O=C(c1ccc(OCCCC)cc1)N4CCCC(c2nc(no2)c3cc(Cl)ccc3)C4 Copy

InChI:

InChI=1/C24H26ClN3O3/c1-2-3-14-30-21-11-9-17(10-12-21)24(29)28-13-5-7-19(16-28)23-26-22(27-31-23)18-6-4-8-20(25)15-18/h4,6,8-12,15,19H,2-3,5,7,13-14,16H2,1H3 Copy

InChIKey:

SXWRRMJXCNPGAL-UHFFFAOYAF

Std. InChI:

InChI=1S/C24H26ClN3O3/c1-2-3-14-30-21-11-9-17(10-12-21)24(29)28-13-5-7-19(16-28)23-26-22(27-31-23)18-6-4-8-20(25)15-18/h4,6,8-12,15,19H,2-3,5,7,13-14,16H2,1H3 Copy

Std. InChIKey:

SXWRRMJXCNPGAL-UHFFFAOYSA-N

Patents

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Predicted Properties

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

ACD/LogP:	5.95	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	5.95	ACD/LogD (pH 7.4):	5.95
ACD/BCF (pH 5.5):	19631.16	ACD/BCF (pH 7.4):	19631.16
ACD/KOC (pH 5.5):	41160.17	ACD/KOC (pH 7.4):	41160.17
#H bond acceptors:	6	#H bond donors:	0
#Freely Rotating Bonds:	7	Polar Surface Area:	68.46 Å²
Index of Refraction:	1.579	Molar Refractivity:	119.26 cm³
Molar Volume:	358.7 cm³	Polarizability:	47.27 10^-24cm³
Surface Tension:	49.6 dyne/cm	Density:	1.226 g/cm³
Flash Point:	332.2 °C	Enthalpy of Vaporization:	92.62 kJ/mol
Boiling Point:	625.6 °C at 760 mmHg	Vapour Pressure:	1.44E-15 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-012  (Modified Grain method)
    Subcooled liquid VP: 5.56E-010 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):  0.0409
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.030298 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.383E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  -11.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.324
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8608
   Biowin2 (Non-Linear Model)     :   0.8915
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1315  (months      )
   Biowin4 (Primary Survey Model) :   3.5308  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0149
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6002
 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):  7.41E-008 Pa (5.56E-010 mm Hg)
  Log Koa (Koawin est  ): 17.324
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  40.5 
       Octanol/air (Koa) model:  5.18E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.5120 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.873 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.117E+005
      Log Koc:  5.615 

 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 = 3.470 (BCF = 2951)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.026E+010  hours   (1.678E+009 days)
    Half-Life from Model Lake : 4.392E+011  hours   (1.83E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              87.19  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.45  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       0.00026         3.75         1000       
   Water     4.39            1.44e+003    1000       
   Soil      63.4            2.88e+003    1000       
   Sediment  32.2            1.3e+004     0          
     Persistence Time: 4.14e+003 hr

SimBioSys LASSO