3-Methyl-3-butenal C5H8O structure

C5H8O structure
Molecular Formula C5H8O
Average mass 84.116 Da
Density 0.8±0.1 g/cm3
Boiling Point 96.5±9.0 °C at 760 mmHg
Flash Point -3.7±7.8 °C
Molar Refractivity 25.0±0.3 cm3
Polarizability 9.9±0.5 10-24cm3
Surface Tension 22.6±3.0 dyne/cm
Molar Volume 103.3±3.0 cm3

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

Density: 0.8±0.1 g/cm3
Boiling Point: 96.5±9.0 °C at 760 mmHg
Vapour Pressure: 43.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.6±3.0 kJ/mol
Flash Point: -3.7±7.8 °C
Index of Refraction: 1.399
Molar Refractivity: 25.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 4.56
ACD/KOC (pH 5.5): 103.06
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 4.56
ACD/KOC (pH 7.4): 103.06
Polar Surface Area: 17 Å2
Polarizability: 9.9±0.5 10-24cm3
Surface Tension: 22.6±3.0 dyne/cm
Molar Volume: 103.3±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) = 1.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 100.67 (Adapted Stein & Brown method)
Melting Pt (deg C): -77.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 36.4 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.149e+004
log Kow used: 1.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 37899 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.40E-004 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 3.506E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.23 (KowWin est)
Log Kaw used: -2.242 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.472
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9921
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0356 (weeks )
Biowin4 (Primary Survey Model) : 3.9230 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9355
Biowin6 (MITI Non-Linear Model): 0.9660
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7580
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): 4.61E+003 Pa (34.6 mm Hg)
Log Koa (Koawin est ): 3.472
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.5E-010 
Octanol/air (Koa) model: 7.28E-010 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.35E-008 
Mackay model : 5.2E-008 
Octanol/air (Koa) model: 5.82E-008 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 72.9964 E-12 cm3/molecule-sec
Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.758 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi): 3.78E-008 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 7.878
Log Koc: 0.896 
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 = 0.245 (BCF = 1.758)
log Kow used: 1.23 (estimated)
Volatilization from Water:
Henry LC: 0.00014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.772 hours
Half-Life from Model Lake : 129 hours (5.373 days)
Removal In Wastewater Treatment:
Total removal: 8.35 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.72 percent
Total to Air: 6.54 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.1 3.05 1000 
Water 46.1 360 1000 
Soil 52.7 720 1000 
Sediment 0.098 3.24e+003 0 
Persistence Time: 224 hr

Click to predict properties on the Chemicalize site

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