InChI=1/C22H27NO3/c1-23-16-8-13-20(17-23)26-21(24)22(25,19-11-6-3-7-12-19)15-14-18-9-4-2-5-10-18/h2-7,9-12,20,25H,8,13-17H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	53016
Empirical Formula:	C₂₂H₂₇NO₃
Molecular Weight:	353.4547
Nominal Mass:	353 Da
Average Mass:	353.4547 Da
Monoisotopic Mass:	353.199094 Da

Systematic Name:

(1-methyl-3-piperidyl) 2-hydroxy-2,4-diphenyl-butanoate

SMILES:

O=C(OC1CCCN(C)C1)C(O)(c2ccccc2)CCc3ccccc3 Copy

InChI:

InChI=1/C22H27NO3/c1-23-16-8-13-20(17-23)26-21(24)22(25,19-11-6-3-7-12-19)15-14-18-9-4-2-5-10-18/h2-7,9-12,20,25H,8,13-17H2,1H3 Copy

InChIKey:

NSARELXWXYQLNV-UHFFFAOYAH

Std. InChI:

InChI=1S/C22H27NO3/c1-23-16-8-13-20(17-23)26-21(24)22(25,19-11-6-3-7-12-19)15-14-18-9-4-2-5-10-18/h2-7,9-12,20,25H,8,13-17H2,1H3 Copy

Std. InChIKey:

NSARELXWXYQLNV-UHFFFAOYSA-N

Patents

Articles

Names and Synonyms

Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:	3.61	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.16	ACD/LogD (pH 7.4):	2.86
ACD/BCF (pH 5.5):	1.15	ACD/BCF (pH 7.4):	58.69
ACD/KOC (pH 5.5):	7.76	ACD/KOC (pH 7.4):	395.26
#H bond acceptors:	4	#H bond donors:	1
#Freely Rotating Bonds:	8	Polar Surface Area:	38.77 Å²
Index of Refraction:	1.596	Molar Refractivity:	102.98 cm³
Molar Volume:	302.6 cm³	Polarizability:	40.82 10^-24cm³
Surface Tension:	51.7 dyne/cm	Density:	1.16 g/cm³
Flash Point:	257.6 °C	Enthalpy of Vaporization:	81.22 kJ/mol
Boiling Point:	502.3 °C at 760 mmHg	Vapour Pressure:	6.54E-11 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-010  (Modified Grain method)
    Subcooled liquid VP: 4.53E-009 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):  69.61
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  114.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.015E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -8.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.622
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6751
   Biowin2 (Non-Linear Model)     :   0.9087
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0605  (months      )
   Biowin4 (Primary Survey Model) :   3.0665  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1548
   Biowin6 (MITI Non-Linear Model):   0.0345
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5351
 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):  6.04E-007 Pa (4.53E-009 mm Hg)
  Log Koa (Koawin est  ): 11.622
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.97 
       Octanol/air (Koa) model:  0.103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.892 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.9502 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.157 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.287E+004
      Log Koc:  4.110 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.663E-005  L/mol-sec
  Kb Half-Life at pH 8:     329.604  years  
  Kb Half-Life at pH 7:    3296.036  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.948 (BCF = 88.64)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.837E+006  hours   (2.849E+005 days)
    Half-Life from Model Lake : 7.459E+007  hours   (3.108E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       0.0444          2.31         1000       
   Water     12.8            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  0.948           1.3e+004     0          
     Persistence Time: 1.87e+003 hr

SimBioSys LASSO