propyl vinyl ether C5H10O structure – Flashcards

Flashcard maker : Donna Chou

Molecular Formula C5H10O
Average mass 86.132 Da
Density 0.8±0.1 g/cm3
Boiling Point 64.5±9.0 °C at 760 mmHg
Flash Point -22.0±10.8 °C
Molar Refractivity 26.7±0.3 cm3
Polarizability 10.6±0.5 10-24cm3
Surface Tension 20.6±3.0 dyne/cm
Molar Volume 112.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      65 °C Oxford University Chemical Safety Data (No longer updated) More details
    • Experimental Flash Point:

      -26 °C Oxford University Chemical Safety Data (No longer updated) More details
  • Miscellaneous
    • Appearance:

      liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents, acids. Highly flammable. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Safety glasses, good ventilation. Remove sources of ignition fromthe working area. Oxford University Chemical Safety Data (No longer updated) More details

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

Density: 0.8±0.1 g/cm3
Boiling Point: 64.5±9.0 °C at 760 mmHg
Vapour Pressure: 176.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.4±3.0 kJ/mol
Flash Point: -22.0±10.8 °C
Index of Refraction: 1.390
Molar Refractivity: 26.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 6.65
ACD/KOC (pH 5.5): 135.08
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 6.65
ACD/KOC (pH 7.4): 135.08
Polar Surface Area: 9 Å2
Polarizability: 10.6±0.5 10-24cm3
Surface Tension: 20.6±3.0 dyne/cm
Molar Volume: 112.5±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) = 1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 70.63 (Adapted Stein & Brown method)
 Melting Pt (deg C): -89.50 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 173 (Mean VP of Antoine & Grain methods)
 BP (exp database): 65 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 8039
 log Kow used: 1.40 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 16604 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 : 1.01E-002 atm-m3/mole
 Group Method: 7.92E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.439E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.40 (KowWin est)
 Log Kaw used: -0.384 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.784
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3592
 Biowin2 (Non-Linear Model) : 0.1619
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0002 (weeks )
 Biowin4 (Primary Survey Model) : 3.7137 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5752
 Biowin6 (MITI Non-Linear Model): 0.7101
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3307
 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): 2.27E+004 Pa (170 mm Hg)
 Log Koa (Koawin est ): 1.784
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.32E-010 
 Octanol/air (Koa) model: 1.49E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.78E-009 
 Mackay model : 1.06E-008 
 Octanol/air (Koa) model: 1.19E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 44.6341 E-12 cm3/molecule-sec
 Half-Life = 0.240 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.876 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.875000 E-17 cm3/molecule-sec
 Half-Life = 1.310 Days (at 7E11 mol/cm3)
 Half-Life = 31.433 Hrs
 Fraction sorbed to airborne particulates (phi): 7.68E-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 = 0.381 (BCF = 2.404)
 log Kow used: 1.40 (estimated)

 Volatilization from Water:
 Henry LC: 0.00792 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.016 hours
 Half-Life from Model Lake : 88.9 hours (3.704 days)

 Removal In Wastewater Treatment:
 Total removal: 75.78 percent
 Total biodegradation: 0.04 percent
 Total sludge adsorption: 0.69 percent
 Total to Air: 75.06 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 7.14 4.86 1000 
 Water 84.4 360 1000 
 Soil 8.27 720 1000 
 Sediment 0.191 3.24e+003 0 
 Persistence Time: 74.4 hr


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