4-(1-Oxo-2-propenyl)morpholine C7H11NO2 structure – Flashcards

Flashcard maker : Joseph Fraser

Molecular Formula C7H11NO2
Average mass 141.168 Da
Density 1.1±0.1 g/cm3
Boiling Point 296.8±29.0 °C at 760 mmHg
Flash Point 133.3±24.3 °C
Molar Refractivity 37.2±0.3 cm3
Polarizability 14.7±0.5 10-24cm3
Surface Tension 35.9±3.0 dyne/cm
Molar Volume 131.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -8 °C Jean-Claude Bradley Open Melting Point Dataset 4537
      -8 °C Alfa Aesar L12947
      -35 °C LabNetwork LN00225169
    • Experimental Boiling Point:

      158 °C / 50 mm (267.7135 °C / 760 mmHg)
      Alfa Aesar L12947
    • Experimental Flash Point:

      127 °C Alfa Aesar
      127 °F (52.7778 °C)
      Alfa Aesar L12947
      230 °C LabNetwork LN00225169
    • Experimental Gravity:

      1.12 g/mL Alfa Aesar L12947
    • Experimental Refraction Index:

      1.509 Alfa Aesar L12947
  • Miscellaneous
    • Safety:

      22-41-43-48/22 Alfa Aesar L12947
      23-26-36/37/39 Alfa Aesar L12947
      Danger Alfa Aesar L12947
      H318-H373-H302-H317 Alfa Aesar L12947
      HARMFUL / IRRITANT Alfa Aesar L12947
      P260-P261-P280-P305+P351+P338-P310-P501a Alfa Aesar L12947
  • Gas Chromatography
    • Retention Index (Kovats):

      1146 (estimated with error: 89) NIST Spectra mainlib_343320, replib_288925, replib_231482

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

Density: 1.1±0.1 g/cm3
Boiling Point: 296.8±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.7±3.0 kJ/mol
Flash Point: 133.3±24.3 °C
Index of Refraction: 1.478
Molar Refractivity: 37.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.94
ACD/LogD (pH 5.5): -0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.95
ACD/LogD (pH 7.4): -0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.95
Polar Surface Area: 30 Å2
Polarizability: 14.7±0.5 10-24cm3
Surface Tension: 35.9±3.0 dyne/cm
Molar Volume: 131.4±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) = -0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 236.73 (Adapted Stein & Brown method)
 Melting Pt (deg C): 37.18 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0407 (Modified Grain method)
 Subcooled liquid VP: 0.0524 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): 2.289e+005
 log Kow used: -0.52 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.95E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.303E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.52 (KowWin est)
 Log Kaw used: -8.098 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.578
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5431
 Biowin2 (Non-Linear Model) : 0.5661
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8243 (weeks )
 Biowin4 (Primary Survey Model) : 3.8398 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5177
 Biowin6 (MITI Non-Linear Model): 0.5648
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.6897
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 6.99 Pa (0.0524 mm Hg)
 Log Koa (Koawin est ): 7.578
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.29E-007 
 Octanol/air (Koa) model: 9.29E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.55E-005 
 Mackay model : 3.43E-005 
 Octanol/air (Koa) model: 0.000743 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 65.0264 E-12 cm3/molecule-sec
 Half-Life = 0.164 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.974 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
 Half-Life = 6.549 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 2.49E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -0.52 (estimated)

 Volatilization from Water:
 Henry LC: 1.95E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.567E+006 hours (1.486E+005 days)
 Half-Life from Model Lake : 3.892E+007 hours (1.622E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 0.00455 3.85 1000 
 Water 38.9 360 1000 
 Soil 61 720 1000 
 Sediment 0.0714 3.24e+003 0 
 Persistence Time: 577 hr




 

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