ChemSpider 2D Image | (2R,5R)-5-(Chloromethyl)-2-(4-methylphenyl)-1,3-oxazolidin-3-ium | C11H15ClNO

(2R,5R)-5-(Chloromethyl)-2-(4-methylphenyl)-1,3-oxazolidin-3-ium

  • Molecular FormulaC11H15ClNO
  • Average mass212.695 Da
  • Monoisotopic mass212.083664 Da
  • ChemSpider ID5418707

  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,5R)-5-(Chlormethyl)-2-(4-methylphenyl)-1,3-oxazolidin-3-ium [German] [ACD/IUPAC Name]
(2R,5R)-5-(Chloromethyl)-2-(4-methylphenyl)-1,3-oxazolidin-3-ium [ACD/IUPAC Name]
(2R,5R)-5-(Chlorométhyl)-2-(4-méthylphényl)-1,3-oxazolidin-3-ium [French] [ACD/IUPAC Name]
Oxazolidinium, 5-(chloromethyl)-2-(4-methylphenyl)-, (2R,5R)- [ACD/Index Name]

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

ZINC03886673 [DBID]

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

Density:
Boiling Point: 334.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.8±3.0 kJ/mol
Flash Point: 156.2±27.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.71
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.93
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 15.84
ACD/KOC (pH 7.4): 232.54
Polar Surface Area: 26 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000135  (Modified Grain method)
    Subcooled liquid VP: 0.00069 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):  3801
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10678 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.14E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.893E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -5.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3965
   Biowin2 (Non-Linear Model)     :   0.0268
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4991  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4067  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2644
   Biowin6 (MITI Non-Linear Model):   0.0461
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0335
 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):  0.092 Pa (0.00069 mm Hg)
  Log Koa (Koawin est  ): 7.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.26E-005 
       Octanol/air (Koa) model:  1.88E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00118 
       Mackay model           :  0.0026 
       Octanol/air (Koa) model:  0.0015 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.4363 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.404 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00189 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  527.5
      Log Koc:  2.722 

 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 = 1.111 (BCF = 12.92)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  7.14E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.193E+004  hours   (497.2 days)
    Half-Life from Model Lake : 1.303E+005  hours   (5429 days)

 Removal In Wastewater Treatment:
    Total removal:               2.74  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       0.119           2.81         1000       
   Water     23.7            900          1000       
   Soil      76              1.8e+003     1000       
   Sediment  0.15            8.1e+003     0          
     Persistence Time: 983 hr

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