ChemSpider 2D Image | mephenoxalone | C11H13NO4

mephenoxalone

  • Molecular FormulaC11H13NO4
  • Average mass223.225 Da
  • Monoisotopic mass223.084457 Da
  • ChemSpider ID6021

More details:






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

200-723-3 [EINECS]
2-Oxazolidinone, 5-[(2-methoxyphenoxy)methyl]- [ACD/Index Name]
5-({[2-(methyloxy)phenyl]oxy}methyl)-1,3-oxazolidin-2-one
5-[(2-Methoxyphenoxy)methyl]-1,3-oxazolidin-2-on [German] [ACD/IUPAC Name]
5-[(2-Methoxyphenoxy)methyl]-1,3-oxazolidin-2-one [ACD/IUPAC Name]
5-[(2-Méthoxyphénoxy)méthyl]-1,3-oxazolidin-2-one [French] [ACD/IUPAC Name]
5-[(2-Methoxyphenoxy)methyl]-2-oxazolidinone
70-07-5 [RN]
973
Control-OM
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CL 27319 [DBID]
AHR 233 [DBID]
BRN 0530698 [DBID]
OM 518 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 440.0±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 219.9±21.2 °C
Index of Refraction: 1.521
Molar Refractivity: 56.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.32
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 5.41
ACD/KOC (pH 5.5): 116.58
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 5.41
ACD/KOC (pH 7.4): 116.58
Polar Surface Area: 57 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 185.8±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.99E-006  (Modified Grain method)
    Subcooled liquid VP: 3.95E-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):  4064
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  808.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.884E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -9.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9846
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5429  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8735  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5099
   Biowin6 (MITI Non-Linear Model):   0.5454
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6762
 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):  0.00527 Pa (3.95E-005 mm Hg)
  Log Koa (Koawin est  ): 10.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00057 
       Octanol/air (Koa) model:  0.00543 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0202 
       Mackay model           :  0.0436 
       Octanol/air (Koa) model:  0.303 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.6693 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.939 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0319 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  214.4
      Log Koc:  2.331 

 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 = 0.121 (BCF = 1.322)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.729E+007  hours   (2.804E+006 days)
    Half-Life from Model Lake : 7.341E+008  hours   (3.059E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00017         5.88         1000       
   Water     39.8            900          1000       
   Soil      60.1            1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

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