ChemSpider 2D Image | litoxetine | C16H19NO

litoxetine

  • Molecular FormulaC16H19NO
  • Average mass241.328 Da
  • Monoisotopic mass241.146667 Da
  • ChemSpider ID59087

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-(2-Naphthylmethoxy)piperidin [German] [ACD/IUPAC Name]
4-(2-Naphthylmethoxy)piperidine [ACD/IUPAC Name]
4-(2-Naphtylméthoxy)pipéridine [French] [ACD/IUPAC Name]
86811-09-8 [RN]
Litoxetina [Spanish] [INN]
litoxetine [INN] [Wiki]
Litoxetinum [Latin] [INN]
Piperidine, 4-(2-naphthalenylmethoxy)- [ACD/Index Name]
SL 81-0385

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 387.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.6±3.0 kJ/mol
Flash Point: 159.2±15.4 °C
Index of Refraction: 1.608
Molar Refractivity: 75.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.14
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 1.91
ACD/KOC (pH 7.4): 12.08
Polar Surface Area: 21 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 45.3±5.0 dyne/cm
Molar Volume: 218.2±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-006  (Modified Grain method)
    Subcooled liquid VP: 3.42E-005 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):  466.3
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  481.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-009  atm-m3/mole
   Group Method:   9.96E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.097E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -7.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4391
   Biowin2 (Non-Linear Model)     :   0.0608
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6816  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5331  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1221
   Biowin6 (MITI Non-Linear Model):   0.0356
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3598
 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):  0.00456 Pa (3.42E-005 mm Hg)
  Log Koa (Koawin est  ): 10.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000658 
       Octanol/air (Koa) model:  0.00646 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0232 
       Mackay model           :  0.05 
       Octanol/air (Koa) model:  0.341 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.4680 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.780 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0366 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7103
      Log Koc:  3.851 

 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 = 1.789 (BCF = 61.59)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.132E+007  hours   (3.805E+006 days)
    Half-Life from Model Lake : 9.962E+008  hours   (4.151E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       7.69e-005       1.56         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.467           8.1e+003     0          
     Persistence Time: 1.81e+003 hr




                    

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