InChI=1/C22H25NO5S/c1-29(26,27)20-9-5-8-19(15-20)22(25)28-16-21(24)23-12-10-18(11-13-23)14-17-6-3-2-4-7-17/h2-9,15,18H,10-14,16H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	1883554
Empirical Formula:	C₂₂H₂₅NO₅S
Molecular Weight:	415.5026
Nominal Mass:	415 Da
Average Mass:	415.5026 Da
Monoisotopic Mass:	415.145343 Da

Systematic Name:

[2-(4-benzyl-1-piperidyl)-2-oxo-ethyl] 3-methylsulfonylbenzoate

SMILES:

O=C(N2CCC(Cc1ccccc1)CC2)COC(=O)c3cccc(c3)S(=O)(=O)C Copy

InChI:

InChI=1/C22H25NO5S/c1-29(26,27)20-9-5-8-19(15-20)22(25)28-16-21(24)23-12-10-18(11-13-23)14-17-6-3-2-4-7-17/h2-9,15,18H,10-14,16H2,1H3 Copy

InChIKey:

MTCNKUNETGBOEA-UHFFFAOYAK

Std. InChI:

InChI=1S/C22H25NO5S/c1-29(26,27)20-9-5-8-19(15-20)22(25)28-16-21(24)23-12-10-18(11-13-23)14-17-6-3-2-4-7-17/h2-9,15,18H,10-14,16H2,1H3 Copy

Std. InChIKey:

MTCNKUNETGBOEA-UHFFFAOYSA-N

Patents

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Database ID(s)

Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:	2.82	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.82	ACD/LogD (pH 7.4):	2.82
ACD/BCF (pH 5.5):	82.47	ACD/BCF (pH 7.4):	82.47
ACD/KOC (pH 5.5):	819.05	ACD/KOC (pH 7.4):	819.05
#H bond acceptors:	6	#H bond donors:	0
#Freely Rotating Bonds:	7	Polar Surface Area:	89.13 Å²
Index of Refraction:	1.581	Molar Refractivity:	110.37 cm³
Molar Volume:	331.1 cm³	Polarizability:	43.75 10^-24cm³
Surface Tension:	50.2 dyne/cm	Density:	1.254 g/cm³
Flash Point:	350.2 °C	Enthalpy of Vaporization:	96.53 kJ/mol
Boiling Point:	655.5 °C at 760 mmHg	Vapour Pressure:	4.67E-17 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.43E-012  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  5.897
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67.737 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.60E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.034E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -12.726  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.796
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1168
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3141  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6190  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1058
   Biowin6 (MITI Non-Linear Model):   0.0195
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8166
 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):  1.45E-007 Pa (1.09E-009 mm Hg)
  Log Koa (Koawin est  ): 15.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.6 
       Octanol/air (Koa) model:  1.53E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.1668 E-12 cm3/molecule-sec
      Half-Life =     0.273 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.277 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.089E+004
      Log Koc:  4.612 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.049E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.915  days   
  Kb Half-Life at pH 7:      39.146  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.661 (BCF = 45.86)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  4.6E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.594E+011  hours   (1.081E+010 days)
    Half-Life from Model Lake :  2.83E+012  hours   (1.179E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       4.52e-005       6.55         1000       
   Water     12.6            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.335           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

SimBioSys LASSO