allyl vinyl ether C5H8O structure – Flashcards

Flashcard maker : Jennifer Hawkins

C5H8O structure
Molecular Formula C5H8O
Average mass 84.116 Da
Density 0.8±0.1 g/cm3
Boiling Point 78.4±19.0 °C at 760 mmHg
Flash Point -5.0±13.5 °C
Molar Refractivity 26.4±0.3 cm3
Polarizability 10.5±0.5 10-24cm3
Surface Tension 20.4±3.0 dyne/cm
Molar Volume 107.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      65-68 °C Alfa Aesar L13320
    • Experimental Flash Point:

      <-5 °C Alfa Aesar
      <-5 °F (<-20.5556 °C)
      Alfa Aesar L13320
    • Experimental Gravity:

      0.781 g/mL Alfa Aesar L13320
    • Experimental Refraction Index:

      1.414 Alfa Aesar L13320
  • Miscellaneous
    • Safety:

      11-22-36/37/38 Alfa Aesar L13320
      16-23-26-33-36/37 Alfa Aesar L13320
      3 Alfa Aesar L13320
      Danger Alfa Aesar L13320
      FLAMMABLE / HARMFUL / IRRITANT Alfa Aesar L13320
      H225-H302-H315-H319-H335 Alfa Aesar L13320
      P210-P261-P280h-P243-P305+P351+P338 Alfa Aesar L13320
  • Gas Chromatography
    • Retention Index (Kovats):

      574 (estimated with error: 68) NIST Spectra mainlib_522
    • Retention Index (Normal Alkane):

      864 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 50C (3min) => 4C/min =>200C =>8C/min=>240C (5min) =>50C/min =>290C(5min); CAS no: 3917155; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, D.-S.; Kim, N.-S., Identification of fragrances from chestnut blossom by gas chromatography-ion trap mass spectrometry, Bull. Korean Chem. Soc., 23(11), 2002, 1647-1650.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 78.4±19.0 °C at 760 mmHg
Vapour Pressure: 102.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.6±3.0 kJ/mol
Flash Point: -5.0±13.5 °C
Index of Refraction: 1.406
Molar Refractivity: 26.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.29
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 7.64
ACD/KOC (pH 5.5): 149.16
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 7.64
ACD/KOC (pH 7.4): 149.16
Polar Surface Area: 9 Å2
Polarizability: 10.5±0.5 10-24cm3
Surface Tension: 20.4±3.0 dyne/cm
Molar Volume: 107.6±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) = 1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 68.75 (Adapted Stein & Brown method)
 Melting Pt (deg C): -90.93 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 167 (Mean VP of Antoine & Grain methods)
 BP (exp database): 66 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.062e+004
 log Kow used: 1.27 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 16777 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 : 7.53E-003 atm-m3/mole
 Group Method: 5.73E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.741E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.27 (KowWin est)
 Log Kaw used: -0.512 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.782
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3601
 Biowin2 (Non-Linear Model) : 0.1659
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0046 (weeks )
 Biowin4 (Primary Survey Model) : 3.7166 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5499
 Biowin6 (MITI Non-Linear Model): 0.6435
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1637
 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): 2.19E+004 Pa (164 mm Hg)
 Log Koa (Koawin est ): 1.782
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.37E-010 
 Octanol/air (Koa) model: 1.49E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.96E-009 
 Mackay model : 1.1E-008 
 Octanol/air (Koa) model: 1.19E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 66.1874 E-12 cm3/molecule-sec
 Half-Life = 0.162 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.939 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 2.075000 E-17 cm3/molecule-sec
 Half-Life = 0.552 Days (at 7E11 mol/cm3)
 Half-Life = 13.255 Hrs
 Fraction sorbed to airborne particulates (phi): 7.97E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 8.106
 Log Koc: 0.909 

 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 = 0.276 (BCF = 1.888)
 log Kow used: 1.27 (estimated)

 Volatilization from Water:
 Henry LC: 0.00573 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.03 hours
 Half-Life from Model Lake : 88.14 hours (3.672 days)

 Removal In Wastewater Treatment:
 Total removal: 69.52 percent
 Total biodegradation: 0.04 percent
 Total sludge adsorption: 0.77 percent
 Total to Air: 68.71 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.53 3 1000 
 Water 85.4 360 1000 
 Soil 9.87 720 1000 
 Sediment 0.184 3.24e+003 0 
 Persistence Time: 74.1 hr




 

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