glutaral C5H8O2 structure – Flashcards
Flashcard maker : Ewan Tanner
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental Vapor Pressure:
- Experimental Flash Point:
- Experimental Freezing Point:
- Experimental Gravity:
- Experimental Refraction Index:
- Experimental Solubility:
- Appearance:
- Stability:
- Toxicity:
- Safety:
- First-Aid:
- Exposure Routes:
- Symptoms:
- Target Organs:
- Incompatibility:
- Personal Protection:
- Exposure Limits:
- Retention Index (Kovats):
| Molecular Formula | C5H8O2 |
| Average mass | 100.116 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 189.0±13.0 °C at 760 mmHg |
| Flash Point | 66.0±16.8 °C |
| Molar Refractivity | 25.6±0.3 cm3 |
| Polarizability | 10.1±0.5 10-24cm3 |
| Surface Tension | 30.7±3.0 dyne/cm |
| Molar Volume | 105.7±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.9±0.1 g/cm3 |
| Boiling Point: | 189.0±13.0 °C at 760 mmHg |
| Vapour Pressure: | 0.6±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 42.5±3.0 kJ/mol |
| Flash Point: | 66.0±16.8 °C |
| Index of Refraction: | 1.399 |
| Molar Refractivity: | 25.6±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -0.34 |
| ACD/LogD (pH 5.5): | 0.18 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 29.90 |
| ACD/LogD (pH 7.4): | 0.18 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 29.90 |
| Polar Surface Area: | 34 Å2 |
| Polarizability: | 10.1±0.5 10-24cm3 |
| Surface Tension: | 30.7±3.0 dyne/cm |
| Molar Volume: | 105.7±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) = -0.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 166.10 (Adapted Stein & Brown method) Melting Pt (deg C): -29.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88 (Mean VP of Antoine & Grain methods) BP (exp database): 188 dec deg C VP (exp database): 6.00E-01 mm Hg at 30 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.672e+005 log Kow used: -0.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.0998e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-007 atm-m3/mole Group Method: 2.39E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.481E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.18 (KowWin est) Log Kaw used: -5.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.167 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2691 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0226 (weeks ) Biowin4 (Primary Survey Model) : 4.0966 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.3853 Biowin6 (MITI Non-Linear Model): 0.9984 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1592 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): 80 Pa (0.6 mm Hg) Log Koa (Koawin est ): 5.167 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.75E-008 Octanol/air (Koa) model: 3.61E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.35E-006 Mackay model : 3E-006 Octanol/air (Koa) model: 2.88E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.8857 E-12 cm3/molecule-sec Half-Life = 0.228 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.738 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.18E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.094 Log Koc: 0.039 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: -0.18 (estimated) Volatilization from Water: Henry LC: 2.39E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.451E+004 hours (1021 days) Half-Life from Model Lake : 2.675E+005 hours (1.115E+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 0.4 10.8 1000 Water 41.2 360 1000 Soil 58.3 720 1000 Sediment 0.0759 3.24e+003 0 Persistence Time: 484 hr
