ChemSpider 2D Image | Lubazodone | C14H18FNO2


  • Molecular FormulaC14H18FNO2
  • Average mass251.297 Da
  • Monoisotopic mass251.132156 Da
  • ChemSpider ID138947
  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-{[(7-Fluor-2,3-dihydro-1H-inden-4-yl)oxy]methyl}morpholin [German] [ACD/IUPAC Name]
(2S)-2-{[(7-Fluoro-2,3-dihydro-1H-inden-4-yl)oxy]methyl}morpholine [ACD/IUPAC Name]
(2S)-2-{[(7-Fluoro-2,3-dihydro-1H-indén-4-yl)oxy]méthyl}morpholine [French] [ACD/IUPAC Name]
161178-07-0 [RN]
Lubazodone [INN] [Wiki]
Morpholine, 2-(((7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy)methyl)-, (2S)-
Morpholine, 2-[[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]methyl]-, (2S)- [ACD/Index Name]

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

YM-35992 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 404.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.6±3.0 kJ/mol
Flash Point: 198.6±28.7 °C
Index of Refraction: 1.527
Molar Refractivity: 66.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): -0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 2.98
ACD/KOC (pH 7.4): 37.49
Polar Surface Area: 30 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 216.3±3.0 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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000181 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):  1015
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3299.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.45E-010  atm-m3/mole
   Group Method:   6.58E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.581E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -7.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1344
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0448  (months      )
   Biowin4 (Primary Survey Model) :   3.4722  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2577
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0851
 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):  0.0241 Pa (0.000181 mm Hg)
  Log Koa (Koawin est  ): 10.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000124 
       Octanol/air (Koa) model:  0.00649 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00447 
       Mackay model           :  0.00985 
       Octanol/air (Koa) model:  0.342 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.3534 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.800 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00716 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1478
      Log Koc:  3.170 

 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 = 1.435 (BCF = 27.25)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.411E+007  hours   (5.877E+005 days)
    Half-Life from Model Lake : 1.539E+008  hours   (6.412E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       0.00035         1.6          1000       
   Water     12.1            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  0.18            1.3e+004     0          
     Persistence Time: 2.55e+003 hr


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