2-(Vinyloxy)ethanol C4H8O2 structure – Flashcards

Flashcard maker : Alicia Bennett

C4H8O2 structure
Molecular Formula C4H8O2
Average mass 88.105 Da
Density 0.9±0.1 g/cm3
Boiling Point 133.7±23.0 °C at 760 mmHg
Flash Point 50.0±16.9 °C
Molar Refractivity 23.6±0.3 cm3
Polarizability 9.4±0.5 10-24cm3
Surface Tension 28.8±3.0 dyne/cm
Molar Volume 93.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      143 °C SynQuest 62344, 2307-1-03
      143 °C (Literature) LabNetwork LN00335175
    • Experimental Flash Point:

      49 °C SynQuest 62344, 2307-1-03
      49 °C LabNetwork LN00335175
    • Experimental Gravity:

      25 g/mL SynQuest 2307-1-03
      0.982 g/mL SynQuest 2307-1-03
    • Experimental Refraction Index:

      1.436 SynQuest 62344, 2307-1-03
  • Miscellaneous
    • Safety:

      GHS02 Biosynth W-104362
      H226 Biosynth W-104362
      R10,R36/37/38 SynQuest 2307-1-03, 62344
      S16,S23,S24/25,S26,S36/37/39,S45 SynQuest 2307-1-03, 62344
      Warning Biosynth W-104362
  • Gas Chromatography
    • Retention Index (Kovats):

      728 (estimated with error: 89) NIST Spectra mainlib_684

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

Density: 0.9±0.1 g/cm3
Boiling Point: 133.7±23.0 °C at 760 mmHg
Vapour Pressure: 3.6±0.5 mmHg at 25°C
Enthalpy of Vaporization: 43.3±6.0 kJ/mol
Flash Point: 50.0±16.9 °C
Index of Refraction: 1.418
Molar Refractivity: 23.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.27
ACD/LogD (pH 5.5): -0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.84
ACD/LogD (pH 7.4): -0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.84
Polar Surface Area: 29 Å2
Polarizability: 9.4±0.5 10-24cm3
Surface Tension: 28.8±3.0 dyne/cm
Molar Volume: 93.5±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) = -0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 136.14 (Adapted Stein & Brown method)
 Melting Pt (deg C): -45.60 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.16 (Mean VP of Antoine & Grain methods)
 BP (exp database): 141.6 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1e+006
 log Kow used: -0.55 (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:
 Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.78E-007 atm-m3/mole
 Group Method: 6.43E-008 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.504E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.55 (KowWin est)
 Log Kaw used: -4.944 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.394
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5170
 Biowin2 (Non-Linear Model) : 0.3649
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1558 (weeks )
 Biowin4 (Primary Survey Model) : 3.8403 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7300
 Biowin6 (MITI Non-Linear Model): 0.8610
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5430
 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): 260 Pa (1.95 mm Hg)
 Log Koa (Koawin est ): 4.394
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.15E-008 
 Octanol/air (Koa) model: 6.08E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.17E-007 
 Mackay model : 9.23E-007 
 Octanol/air (Koa) model: 4.87E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 45.3587 E-12 cm3/molecule-sec
 Half-Life = 0.236 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.830 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): 6.7E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1
 Log Koc: 0.000 

 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: -0.55 (estimated)

 Volatilization from Water:
 Henry LC: 6.43E-008 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 8548 hours (356.2 days)
 Half-Life from Model Lake : 9.333E+004 hours (3889 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 0.464 4.8 1000 
 Water 45.2 360 1000 
 Soil 54.3 720 1000 
 Sediment 0.0828 3.24e+003 0 
 Persistence Time: 390 hr




 

Click to predict properties on the Chemicalize site

Get an explanation on any task
Get unstuck with the help of our AI assistant in seconds
New