ChemSpider 2D Image | 5-(2-Isobutyl-3,4-dihydro-2H-pyran-4-yl)-4-methylene-3-(4-nitrophenyl)-1,3-oxazolidin-2-one | C19H22N2O5

5-(2-Isobutyl-3,4-dihydro-2H-pyran-4-yl)-4-methylene-3-(4-nitrophenyl)-1,3-oxazolidin-2-one

  • Molecular FormulaC19H22N2O5
  • Average mass358.388 Da
  • Monoisotopic mass358.152863 Da
  • ChemSpider ID4421124

More details:

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

2-Oxazolidinone, 5-[3,4-dihydro-2-(2-methylpropyl)-2H-pyran-4-yl]-4-methylene-3-(4-nitrophenyl)- [ACD/Index Name]
5-(2-Isobutyl-3,4-dihydro-2H-pyran-4-yl)-4-methylen-3-(4-nitrophenyl)-1,3-oxazolidin-2-on [German] [ACD/IUPAC Name]
5-(2-Isobutyl-3,4-dihydro-2H-pyran-4-yl)-4-methylene-3-(4-nitrophenyl)-1,3-oxazolidin-2-one [ACD/IUPAC Name]
5-(2-Isobutyl-3,4-dihydro-2H-pyran-4-yl)-4-méthylène-3-(4-nitrophényl)-1,3-oxazolidin-2-one [French] [ACD/IUPAC Name]
4-METHYLIDENE-5-[2-(2-METHYLPROPYL)-3,4-DIHYDRO-2H-PYRAN-4-YL]-3-(4-NITROPHENYL)-1,3-OXAZOLIDIN-2-ONE
7237-34-5 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 499.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 255.9±31.5 °C
Index of Refraction: 1.591
Molar Refractivity: 95.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 480.41
ACD/KOC (pH 5.5): 2891.36
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 480.41
ACD/KOC (pH 7.4): 2891.36
Polar Surface Area: 85 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 51.7±5.0 dyne/cm
Molar Volume: 283.2±5.0 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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.6E-010  (Modified Grain method)
    Subcooled liquid VP: 5.58E-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):  0.08882
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.048032 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.74E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.504E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -7.713  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0041
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1822  (months      )
   Biowin4 (Primary Survey Model) :   3.4062  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4694
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6117
 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):  7.44E-006 Pa (5.58E-008 mm Hg)
  Log Koa (Koawin est  ): 12.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.403 
       Octanol/air (Koa) model:  1.83 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.936 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.4278 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.921 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.824999 E-17 cm3/molecule-sec
      Half-Life =     0.168 Days (at 7E11 mol/cm3)
      Half-Life =      4.030 Hrs
   Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2371
      Log Koc:  3.375 

 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 = 3.270 (BCF = 1861)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  4.74E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.338E+006  hours   (9.743E+004 days)
    Half-Life from Model Lake : 2.551E+007  hours   (1.063E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       0.0147          1.26         1000       
   Water     6.86            1.44e+003    1000       
   Soil      63.6            2.88e+003    1000       
   Sediment  29.5            1.3e+004     0          
     Persistence Time: 2.79e+003 hr

Click to predict properties on the Chemicalize site


Advertisement