ChemSpider 2D Image | Almoxatone | C18H19ClN2O3


  • Molecular FormulaC18H19ClN2O3
  • Average mass346.808 Da
  • Monoisotopic mass346.108429 Da
  • ChemSpider ID150582
  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(5R)-3-{4-[(3-Chlorbenzyl)oxy]phenyl}-5-[(methylamino)methyl]-1,3-oxazolidin-2-on [German] [ACD/IUPAC Name]
(5R)-3-{4-[(3-Chlorobenzyl)oxy]phenyl}-5-[(methylamino)methyl]-1,3-oxazolidin-2-one [ACD/IUPAC Name]
(5R)-3-{4-[(3-Chlorobenzyl)oxy]phényl}-5-[(méthylamino)méthyl]-1,3-oxazolidin-2-one [French] [ACD/IUPAC Name]
2-Oxazolidinone, 3-[4-[(3-chlorophenyl)methoxy]phenyl]-5-[(methylamino)methyl]-, (5R)- [ACD/Index Name]
84145-89-1 [RN]
Almoxatone [INN]
Almoxatone [INN]
( -)-(R)-3-(4-(2-Chlorbenzyloxy)phenyl)-5-((methylamino)methyl)-2-oxazolidinon

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

MD 780236 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 490.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 250.5±24.6 °C
Index of Refraction: 1.589
Molar Refractivity: 92.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.63
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 4.33
ACD/KOC (pH 7.4): 33.57
Polar Surface Area: 51 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 274.5±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-009  (Modified Grain method)
    Subcooled liquid VP: 9.13E-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):  16.08
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3432 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.718E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -11.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.298
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7653
   Biowin2 (Non-Linear Model)     :   0.6073
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1458  (months      )
   Biowin4 (Primary Survey Model) :   3.4961  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0364
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1158
 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):  1.22E-005 Pa (9.13E-008 mm Hg)
  Log Koa (Koawin est  ): 15.298
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.246 
       Octanol/air (Koa) model:  488 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.899 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.8344 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.169 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.925 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.003E+004
      Log Koc:  4.001 

 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 = 2.558 (BCF = 361)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.217E+009  hours   (2.174E+008 days)
    Half-Life from Model Lake : 5.691E+010  hours   (2.371E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       1.32e-005       2.34         1000       
   Water     8.17            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  4.27            1.3e+004     0          
     Persistence Time: 2.99e+003 hr


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