(2E)-2-Ethyl-2-buten-1-ol C6H12O structure – Flashcards

Flashcard maker : Gracie Stone

Molecular Formula C6H12O
Average mass 100.159 Da
Density 0.8±0.1 g/cm3
Boiling Point 159.8±8.0 °C at 760 mmHg
Flash Point 60.8±8.3 °C
Molar Refractivity 31.3±0.3 cm3
Polarizability 12.4±0.5 10-24cm3
Surface Tension 27.4±3.0 dyne/cm
Molar Volume 118.5±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 0.8±0.1 g/cm3
Boiling Point: 159.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.6 mmHg at 25°C
Enthalpy of Vaporization: 46.2±6.0 kJ/mol
Flash Point: 60.8±8.3 °C
Index of Refraction: 1.441
Molar Refractivity: 31.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 8.26
ACD/KOC (pH 5.5): 157.76
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 8.26
ACD/KOC (pH 7.4): 157.76
Polar Surface Area: 20 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 27.4±3.0 dyne/cm
Molar Volume: 118.5±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) = 1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 159.86 (Adapted Stein & Brown method)
 Melting Pt (deg C): -47.16 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.775 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.433e+004
 log Kow used: 1.66 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 25432 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.83E-005 atm-m3/mole
 Group Method: 1.23E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.127E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.66 (KowWin est)
 Log Kaw used: -3.126 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.786
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8586
 Biowin2 (Non-Linear Model) : 0.9373
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1378 (weeks )
 Biowin4 (Primary Survey Model) : 3.8327 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6811
 Biowin6 (MITI Non-Linear Model): 0.8270
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7882
 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): 92.1 Pa (0.691 mm Hg)
 Log Koa (Koawin est ): 4.786
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.26E-008 
 Octanol/air (Koa) model: 1.5E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.18E-006 
 Mackay model : 2.6E-006 
 Octanol/air (Koa) model: 1.2E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 91.5463 E-12 cm3/molecule-sec
 Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.402 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
 Half-Life = 0.027 Days (at 7E11 mol/cm3)
 Half-Life = 38.378 Min
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 1.89E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 7.645
 Log Koc: 0.883 

 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 = 0.582 (BCF = 3.816)
 log Kow used: 1.66 (estimated)

 Volatilization from Water:
 Henry LC: 1.83E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 33.04 hours (1.377 days)
 Half-Life from Model Lake : 444.4 hours (18.51 days)

 Removal In Wastewater Treatment:
 Total removal: 3.02 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.92 percent
 Total to Air: 1.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0814 0.521 1000 
 Water 36.6 360 1000 
 Soil 63.2 720 1000 
 Sediment 0.0958 3.24e+003 0 
 Persistence Time: 361 hr




 

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