ChemSpider 2D Image | Methastyridone | C13H15NO2

Methastyridone

  • Molecular FormulaC13H15NO2
  • Average mass217.264 Da
  • Monoisotopic mass217.110275 Da
  • ChemSpider ID4801920

  • Double-bond stereo - Double-bond stereo

More details:

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

2,2-Dimethyl-5-(2-phenylethenyl)-4-oxazolidinone
2,2-Dimethyl-5-[(E)-2-phenylvinyl]-1,3-oxazolidin-4-on [German] [ACD/IUPAC Name]
2,2-Dimethyl-5-[(E)-2-phenylvinyl]-1,3-oxazolidin-4-one [ACD/IUPAC Name]
2,2-Diméthyl-5-[(E)-2-phénylvinyl]-1,3-oxazolidin-4-one [French] [ACD/IUPAC Name]
4-Oxazolidinone, 2,2-dimethyl-5- (2-phenylethenyl)-
4-Oxazolidinone, 2,2-dimethyl-5-[(E)-2-phenylethenyl]- [ACD/Index Name]
721-19-7 [RN]
Metastiridona [Spanish] [INN]
Methastyridone [INN] [Wiki]
Methastyridonum [Latin]
More...

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

BRN 1073772 [DBID]
MK 202 [DBID]
NSC 169918 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 399.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 195.4±27.9 °C
Index of Refraction: 1.610
Molar Refractivity: 65.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.90
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.80
ACD/KOC (pH 5.5): 178.29
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.80
ACD/KOC (pH 7.4): 178.29
Polar Surface Area: 38 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 188.8±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-006  (Modified Grain method)
    Subcooled liquid VP: 1.94E-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):  107.9
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3825.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.179E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -7.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4511
   Biowin2 (Non-Linear Model)     :   0.3233
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4660  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5814  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3282
   Biowin6 (MITI Non-Linear Model):   0.1190
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8490
 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):  0.00259 Pa (1.94E-005 mm Hg)
  Log Koa (Koawin est  ): 10.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00116 
       Octanol/air (Koa) model:  0.00382 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0402 
       Mackay model           :  0.0849 
       Octanol/air (Koa) model:  0.234 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.3655 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  77.9655 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.824 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.646 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0626 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  280.2
      Log Koc:  2.447 

 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 = 1.571 (BCF = 37.21)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.164E+005  hours   (2.568E+004 days)
    Half-Life from Model Lake : 6.725E+006  hours   (2.802E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       0.01            1.91         1000       
   Water     13.8            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.282           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

Click to predict properties on the Chemicalize site


Advertisement