Pyrotartaric anhydride C5H6O3 structure – Flashcards
Flashcard maker : Kaiya Hebert
Contents
| Molecular Formula | C5H6O3 |
| Average mass | 114.099 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 239.0±0.0 °C at 760 mmHg |
| Flash Point | 108.2±15.9 °C |
| Molar Refractivity | 25.0±0.3 cm3 |
| Polarizability | 9.9±0.5 10-24cm3 |
| Surface Tension | 37.3±3.0 dyne/cm |
| Molar Volume | 92.7±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | 239.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 47.6±3.0 kJ/mol |
| Flash Point: | 108.2±15.9 °C |
| Index of Refraction: | 1.452 |
| Molar Refractivity: | 25.0±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -0.81 |
| ACD/LogD (pH 5.5): | -0.66 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 10.40 |
| ACD/LogD (pH 7.4): | -0.66 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 10.40 |
| Polar Surface Area: | 43 Å2 |
| Polarizability: | 9.9±0.5 10-24cm3 |
| Surface Tension: | 37.3±3.0 dyne/cm |
| Molar Volume: | 92.7±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) = 1.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 168.88 (Adapted Stein & Brown method) Melting Pt (deg C): -44.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0388 (Modified Grain method) MP (exp database): 34 deg C BP (exp database): 239 deg C VP (exp database): 3.09E-02 mm Hg at 25 deg C Subcooled liquid VP: 0.0379 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 9421 log Kow used: 1.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.894e+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 : 2.09E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.183E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.23 (KowWin est) Log Kaw used: -3.068 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.298 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6932 Biowin2 (Non-Linear Model) : 0.8003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9470 (weeks ) Biowin4 (Primary Survey Model) : 3.6831 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4053 Biowin6 (MITI Non-Linear Model): 0.3448 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6759 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): 5.05 Pa (0.0379 mm Hg) Log Koa (Koawin est ): 4.298 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.94E-007 Octanol/air (Koa) model: 4.88E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.14E-005 Mackay model : 4.75E-005 Octanol/air (Koa) model: 3.9E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.8686 E-12 cm3/molecule-sec Half-Life = 12.314 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.45E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.549 Log Koc: 0.190 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 = 1.76) log Kow used: 1.23 (estimated) Volatilization from Water: Henry LC: 2.09E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 31.01 hours (1.292 days) Half-Life from Model Lake : 427.9 hours (17.83 days) Removal In Wastewater Treatment: Total removal: 3.04 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 percent Total to Air: 1.14 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 8.79 295 1000 Water 39.4 360 1000 Soil 51.7 720 1000 Sediment 0.0837 3.24e+003 0 Persistence Time: 366 hr
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