Found 1 result

Search term: 446292-10-0 (Found by approved synonym)
ChemSpider 2D Image | (S)-4-(4-(5-(Aminomethyl)-2-oxooxazolidin-3-yl)phenyl)morpholin-3-one | C14H17N3O4

(S)-4-(4-(5-(Aminomethyl)-2-oxooxazolidin-3-yl)phenyl)morpholin-3-one

  • Molecular FormulaC14H17N3O4
  • Average mass291.302 Da
  • Monoisotopic mass291.121918 Da
  • ChemSpider ID9521775

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(S)-4-(4-(5-(Aminomethyl)-2-oxooxazolidin-3-yl)phenyl)morpholin-3-one
3-Morpholinone, 4-[4-[(5S)-5-(aminomethyl)-2-oxo-3-oxazolidinyl]phenyl]- [ACD/Index Name]
4-[4-[(5S)-5-(Aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-morpholin-3-one
4-{4-[(5S)-5-(Aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl}-3-morpholinon [German] [ACD/IUPAC Name]
4-{4-[(5S)-5-(Aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl}-3-morpholinone [ACD/IUPAC Name]
4-{4-[(5S)-5-(Aminométhyl)-2-oxo-1,3-oxazolidin-3-yl]phényl}-3-morpholinone [French] [ACD/IUPAC Name]
446292-10-0 [RN]
(S)-4-(4-(5-(AMINOMETHYL)-2-OXOOXAZOLIDIN-3-YL)PHE
(S)-4-[4-(5-Aminomethyl-2-oxo-oxazolidin-3-yl)-phenyl]-morpholin-3-one
[446292-10-0] [RN]
More...

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

CCRIS 4693 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 580.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.8±3.0 kJ/mol
    Flash Point: 304.8±28.7 °C
    Index of Refraction: 1.598
    Molar Refractivity: 73.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.42
    ACD/LogD (pH 5.5): -3.34
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.98
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 85 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 57.4±3.0 dyne/cm
    Molar Volume: 216.1±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) =  -0.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.09E-010  (Modified Grain method)
    Subcooled liquid VP: 4.51E-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):  864.2
       log Kow used: -0.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8171e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.258E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.13  (KowWin est)
  Log Kaw used:  -11.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.695
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7050
   Biowin2 (Non-Linear Model)     :   0.5630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4703  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8600  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1370
   Biowin6 (MITI Non-Linear Model):   0.0375
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6081
 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):  6.01E-006 Pa (4.51E-008 mm Hg)
  Log Koa (Koawin est  ): 11.695
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.499 
       Octanol/air (Koa) model:  0.122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.947 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  0.907 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.3938 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.658 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  61.58
      Log Koc:  1.789 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.13 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.73E+010  hours   (1.138E+009 days)
    Half-Life from Model Lake : 2.979E+011  hours   (1.241E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.43e-005       3.32         1000       
   Water     46              900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 979 hr

    Click to predict properties on the Chemicalize site


    Advertisement