2,2-Bis(hydroxymethyl)propionic acid C5H10O4 structure – Flashcards
Flashcard maker : Trina Garrison
Contents
| Molecular Formula | C5H10O4 |
| Average mass | 134.130 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 366.7±32.0 °C at 760 mmHg |
| Flash Point | 189.7±21.6 °C |
| Molar Refractivity | 29.8±0.3 cm3 |
| Polarizability | 11.8±0.5 10-24cm3 |
| Surface Tension | 60.9±3.0 dyne/cm |
| Molar Volume | 100.8±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.3±0.1 g/cm3 |
| Boiling Point: | 366.7±32.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.9 mmHg at 25°C |
| Enthalpy of Vaporization: | 71.0±6.0 kJ/mol |
| Flash Point: | 189.7±21.6 °C |
| Index of Refraction: | 1.504 |
| Molar Refractivity: | 29.8±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 3 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -1.90 |
| ACD/LogD (pH 5.5): | -2.72 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -4.47 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 78 Å2 |
| Polarizability: | 11.8±0.5 10-24cm3 |
| Surface Tension: | 60.9±3.0 dyne/cm |
| Molar Volume: | 100.8±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) = -1.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 301.50 (Adapted Stein & Brown method) Melting Pt (deg C): 86.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-006 (Modified Grain method) MP (exp database): 190 deg C Subcooled liquid VP: 6.65E-005 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1e+006 log Kow used: -1.07 (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: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.71E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.188E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.07 (KowWin est) Log Kaw used: -10.155 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.085 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8899 Biowin2 (Non-Linear Model) : 0.9055 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3752 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1452 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9834 Biowin6 (MITI Non-Linear Model): 0.9558 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9266 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): 0.00887 Pa (6.65E-005 mm Hg) Log Koa (Koawin est ): 9.085 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000338 Octanol/air (Koa) model: 0.000299 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0121 Mackay model : 0.0264 Octanol/air (Koa) model: 0.0233 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.0090 E-12 cm3/molecule-sec Half-Life = 1.187 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.247 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0192 (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: -1.07 (estimated) Volatilization from Water: Henry LC: 1.71E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.965E+008 hours (1.652E+007 days) Half-Life from Model Lake : 4.326E+009 hours (1.802E+008 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 7.11e-005 28.5 1000 Water 34.4 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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