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ChemSpider 2D Image | 3-{1-[3-(2-Furyl)acryloyl]-4-piperidinyl}-4-methyl-1,3-oxazolidin-2-one | C16H20N2O4

3-{1-[3-(2-Furyl)acryloyl]-4-piperidinyl}-4-methyl-1,3-oxazolidin-2-one

  • Molecular FormulaC16H20N2O4
  • Average mass304.341 Da
  • Monoisotopic mass304.142303 Da
  • ChemSpider ID3017062

More details:

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

2-Oxazolidinone, 3-[1-[3-(2-furanyl)-1-oxo-2-propen-1-yl]-4-piperidinyl]-4-methyl- [ACD/Index Name]
3-{1-[3-(2-Furyl)acryloyl]-4-piperidinyl}-4-methyl-1,3-oxazolidin-2-on [German] [ACD/IUPAC Name]
3-{1-[3-(2-Furyl)acryloyl]-4-piperidinyl}-4-methyl-1,3-oxazolidin-2-one [ACD/IUPAC Name]
3-{1-[3-(2-Furyl)acryloyl]-4-pipéridinyl}-4-méthyl-1,3-oxazolidin-2-one [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 565.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 295.8±30.1 °C
Index of Refraction: 1.585
Molar Refractivity: 80.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.74
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 8.32
ACD/KOC (pH 5.5): 158.57
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 8.32
ACD/KOC (pH 7.4): 158.57
Polar Surface Area: 63 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 241.4±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.06E-009  (Modified Grain method)
    Subcooled liquid VP: 3.58E-007 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):  229.5
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2484.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.406E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -9.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.880
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8923
   Biowin2 (Non-Linear Model)     :   0.9159
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4257  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8077  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0508
   Biowin6 (MITI Non-Linear Model):   0.0267
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7659
 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):  4.77E-005 Pa (3.58E-007 mm Hg)
  Log Koa (Koawin est  ): 11.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0628 
       Octanol/air (Koa) model:  0.186 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.694 
       Mackay model           :  0.834 
       Octanol/air (Koa) model:  0.937 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.9257 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 127.5857 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.027 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.006 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.764 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8957
      Log Koc:  3.952 

 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 = 0.835 (BCF = 6.845)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.243E+008  hours   (1.351E+007 days)
    Half-Life from Model Lake : 3.537E+009  hours   (1.474E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       0.000123        1.91         1000       
   Water     23.2            900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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