Velcorin C4H6O5 structure – Flashcards
Flashcard maker : Livia Baldwin
Contents
| Molecular Formula | C4H6O5 |
| Average mass | 134.087 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 171.4±0.0 °C at 760 mmHg |
| Flash Point | 80.0±0.0 °C |
| Molar Refractivity | 25.9±0.3 cm3 |
| Polarizability | 10.3±0.5 10-24cm3 |
| Surface Tension | 33.9±3.0 dyne/cm |
| Molar Volume | 107.9±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | 171.4±0.0 °C at 760 mmHg |
| Vapour Pressure: | 1.4±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 40.8±3.0 kJ/mol |
| Flash Point: | 80.0±0.0 °C |
| Index of Refraction: | 1.395 |
| Molar Refractivity: | 25.9±0.3 cm3 |
| #H bond acceptors: | 5 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.42 |
| ACD/LogD (pH 5.5): | 0.31 |
| ACD/BCF (pH 5.5): | 1.01 |
| ACD/KOC (pH 5.5): | 35.07 |
| ACD/LogD (pH 7.4): | 0.31 |
| ACD/BCF (pH 7.4): | 1.01 |
| ACD/KOC (pH 7.4): | 35.07 |
| Polar Surface Area: | 62 Å2 |
| Polarizability: | 10.3±0.5 10-24cm3 |
| Surface Tension: | 33.9±3.0 dyne/cm |
| Molar Volume: | 107.9±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) = -0.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 171.45 (Adapted Stein & Brown method) Melting Pt (deg C): -71.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4.771e+005 log Kow used: -0.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9517e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.46E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.399E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.86 (KowWin est) Log Kaw used: -1.739 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 0.879 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6837 Biowin2 (Non-Linear Model) : 0.7511 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9029 (weeks ) Biowin4 (Primary Survey Model) : 3.6543 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3140 Biowin6 (MITI Non-Linear Model): 0.2131 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6769 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 176 Pa (1.32 mm Hg) Log Koa (Koawin est ): 0.879 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.7E-008 Octanol/air (Koa) model: 1.86E-012 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.16E-007 Mackay model : 1.36E-006 Octanol/air (Koa) model: 1.49E-010 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.4352 E-12 cm3/molecule-sec Half-Life = 24.577 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.9E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.869 Log Koc: 0.458 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: -0.86 (estimated) Volatilization from Water: Henry LC: 0.000446 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.702 hours Half-Life from Model Lake : 126.6 hours (5.274 days) Removal In Wastewater Treatment: Total removal: 18.18 percent Total biodegradation: 0.08 percent Total sludge adsorption: 1.50 percent Total to Air: 16.60 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 33.7 590 1000 Water 44 360 1000 Soil 22.3 720 1000 Sediment 0.0805 3.24e+003 0 Persistence Time: 190 hr
Click to predict properties on the Chemicalize site
