butanal C4H7O structure – Flashcards
Flashcard maker : Adrien Vincent
Molecular Formula | C4H7O |
Average mass | Da |
Density | |
Boiling Point | 77.6±3.0 °C at 760 mmHg |
Flash Point | -7.2±6.0 °C |
Molar Refractivity | |
Polarizability | |
Surface Tension | |
Molar Volume |
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Density: | |
Boiling Point: | 77.6±3.0 °C at 760 mmHg |
Vapour Pressure: | 96.0±0.1 mmHg at 25°C |
Enthalpy of Vaporization: | 31.9±3.0 kJ/mol |
Flash Point: | -7.2±6.0 °C |
Index of Refraction: | |
Molar Refractivity: | |
#H bond acceptors: | 1 |
#H bond donors: | 0 |
#Freely Rotating Bonds: | 2 |
#Rule of 5 Violations: | 0 |
ACD/LogP: | 0.91 |
ACD/LogD (pH 5.5): | 0.84 |
ACD/BCF (pH 5.5): | 2.58 |
ACD/KOC (pH 5.5): | 68.52 |
ACD/LogD (pH 7.4): | 0.84 |
ACD/BCF (pH 7.4): | 2.58 |
ACD/KOC (pH 7.4): | 68.52 |
Polar Surface Area: | 17 Å2 |
Polarizability: | |
Surface Tension: | |
Molar Volume: |
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.82 Log Kow (Exper. database match) = 0.88 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 84.82 (Adapted Stein & Brown method) Melting Pt (deg C): -80.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 108 (Mean VP of Antoine & Grain methods) MP (exp database): -99 deg C BP (exp database): 74.8 deg C VP (exp database): 1.11E+02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.385e+004 log Kow used: 0.88 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 7.1e+004 mg/L (25 deg C) Exper. Ref: UNION CARBIDE (1974) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 65793 mg/L Wat Sol (Exper. database match) = 71000.00 Exper. Ref: UNION CARBIDE (1974) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-004 atm-m3/mole Group Method: 1.20E-004 atm-m3/mole Exper Database: 1.15E-04 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.297E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.88 (exp database) Log Kaw used: -2.328 (exp database) Log Koa (KOAWIN v1.10 estimate): 3.208 Log Koa (experimental database): 3.390 Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9978 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0621 (weeks ) Biowin4 (Primary Survey Model) : 3.9403 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0083 Biowin6 (MITI Non-Linear Model): 0.9831 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9311 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): 1.48E+004 Pa (111 mm Hg) Log Koa (Exp database): 3.390 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.03E-010 Octanol/air (Koa) model: 6.03E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.32E-009 Mackay model : 1.62E-008 Octanol/air (Koa) model: 4.82E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.4314 E-12 cm3/molecule-sec Half-Life = 0.421 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.047 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.18E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.096 Log Koc: 0.707 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: 0.88 (expkow database) Volatilization from Water: Henry LC: 0.000115 atm-m3/mole (Henry experimental database) Half-Life from Model River: 5.19 hours Half-Life from Model Lake : 127.8 hours (5.326 days) Removal In Wastewater Treatment: Total removal: 7.31 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.70 percent Total to Air: 5.52 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.4 10.9 1000 Water 48.1 360 1000 Soil 48.5 720 1000 Sediment 0.0942 3.24e+003 0 Persistence Time: 229 hr
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