InChI=1/C23H25ClN2O/c1-17-22(25-27-23(17)20-7-9-21(24)10-8-20)19-12-15-26(16-13-19)14-11-18-5-3-2-4-6-18/h2-10,19H,11-16H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	117381
Empirical Formula:	C₂₃H₂₅ClN₂O
Molecular Weight:	380.9104
Nominal Mass:	380 Da
Average Mass:	380.9104 Da
Monoisotopic Mass:	380.165541 Da

Systematic Name:

4-[5-(4-chlorophenyl)-4-methylisoxazol-3-yl]-1-(2-phenylethyl)piperidine

SMILES:

Clc4ccc(c1onc(c1C)C3CCN(CCc2ccccc2)CC3)cc4 Copy

InChI:

InChI=1/C23H25ClN2O/c1-17-22(25-27-23(17)20-7-9-21(24)10-8-20)19-12-15-26(16-13-19)14-11-18-5-3-2-4-6-18/h2-10,19H,11-16H2,1H3 Copy

InChIKey:

QDMAKDIDFJTXEL-UHFFFAOYAL

Std. InChI:

InChI=1S/C23H25ClN2O/c1-17-22(25-27-23(17)20-7-9-21(24)10-8-20)19-12-15-26(16-13-19)14-11-18-5-3-2-4-6-18/h2-10,19H,11-16H2,1H3 Copy

Std. InChIKey:

QDMAKDIDFJTXEL-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

ACD/Labs
EPI Summary
NMRShiftDB

ACD/LogP:	5.61	# of Rule of 5 Violations:	1
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:	5	Polar Surface Area:	29.27 Å²
Index of Refraction:	1.579	Molar Refractivity:	109.58 cm³
Molar Volume:	329.5 cm³	Polarizability:	43.44 10^-24cm³
Surface Tension:	44.4 dyne/cm	Density:	1.156 g/cm³
Flash Point:	267.9 °C	Enthalpy of Vaporization:	79.22 kJ/mol
Boiling Point:	519.4 °C at 760 mmHg	Vapour Pressure:	6.85E-11 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.37E-010  (Modified Grain method)
    Subcooled liquid VP: 6.78E-008 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):  0.2126
       log Kow used: 6.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.048997 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.973E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.19  (KowWin est)
  Log Kaw used:  -8.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4706
   Biowin2 (Non-Linear Model)     :   0.0428
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6934  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6441  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3215
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3107
 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):  9.04E-006 Pa (6.78E-008 mm Hg)
  Log Koa (Koawin est  ): 14.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.332 
       Octanol/air (Koa) model:  43.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.923 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.0321 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.069 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.868E+007
      Log Koc:  7.271 

 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 = 4.064 (BCF = 1.16e+004)
       log Kow used: 6.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.315E+006  hours   (2.215E+005 days)
    Half-Life from Model Lake : 5.798E+007  hours   (2.416E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.81  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.04  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       0.00284         2.14         1000       
   Water     1.09            4.32e+003    1000       
   Soil      54.6            8.64e+003    1000       
   Sediment  44.3            3.89e+004    0          
     Persistence Time: 1.21e+004 hr

SimBioSys LASSO