4-Hydroxypentanal C5H10O2 structure – Flashcards
Flashcard maker : Adam Howard
Molecular Formula | C5H10O2 |
Average mass | 102.132 Da |
Density | 1.0±0.1 g/cm3 |
Boiling Point | 193.6±23.0 °C at 760 mmHg |
Flash Point | 75.0±15.2 °C |
Molar Refractivity | 26.9±0.3 cm3 |
Polarizability | 10.7±0.5 10-24cm3 |
Surface Tension | 32.7±3.0 dyne/cm |
Molar Volume | 106.3±3.0 cm3 |
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Density: | 1.0±0.1 g/cm3 |
Boiling Point: | 193.6±23.0 °C at 760 mmHg |
Vapour Pressure: | 0.1±0.8 mmHg at 25°C |
Enthalpy of Vaporization: | 50.0±6.0 kJ/mol |
Flash Point: | 75.0±15.2 °C |
Index of Refraction: | 1.420 |
Molar Refractivity: | 26.9±0.3 cm3 |
#H bond acceptors: | 2 |
#H bond donors: | 1 |
#Freely Rotating Bonds: | 3 |
#Rule of 5 Violations: | 0 |
ACD/LogP: | -0.22 |
ACD/LogD (pH 5.5): | 0.10 |
ACD/BCF (pH 5.5): | 1.00 |
ACD/KOC (pH 5.5): | 26.92 |
ACD/LogD (pH 7.4): | 0.10 |
ACD/BCF (pH 7.4): | 1.00 |
ACD/KOC (pH 7.4): | 26.92 |
Polar Surface Area: | 37 Å2 |
Polarizability: | 10.7±0.5 10-24cm3 |
Surface Tension: | 32.7±3.0 dyne/cm |
Molar Volume: | 106.3±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) = -0.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 172.14 (Adapted Stein & Brown method) Melting Pt (deg C): -26.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.383 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5.872e+005 log Kow used: -0.23 (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: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.80E-009 atm-m3/mole Group Method: 3.22E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.765E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.23 (KowWin est) Log Kaw used: -6.625 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.395 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1423 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1558 (weeks ) Biowin4 (Primary Survey Model) : 4.0265 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0294 Biowin6 (MITI Non-Linear Model): 0.9838 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8980 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): 45.5 Pa (0.341 mm Hg) Log Koa (Koawin est ): 6.395 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.6E-008 Octanol/air (Koa) model: 6.1E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.38E-006 Mackay model : 5.28E-006 Octanol/air (Koa) model: 4.88E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.7609 E-12 cm3/molecule-sec Half-Life = 0.308 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.692 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.83E-006 (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: -0.23 (estimated) Volatilization from Water: Henry LC: 3.22E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.838E+005 hours (7656 days) Half-Life from Model Lake : 2.005E+006 hours (8.353E+004 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 0.0701 7.38 1000 Water 39.3 360 1000 Soil 60.5 720 1000 Sediment 0.0723 3.24e+003 0 Persistence Time: 554 hr
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