Phenolphthalein C20H14O4 structure – Flashcards
Flashcard maker : Ben Powell
Contents
| Molecular Formula | C20H14O4 |
| Average mass | 318.323 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 557.8±50.0 °C at 760 mmHg |
| Flash Point | 206.5±23.6 °C |
| Molar Refractivity | 88.1±0.3 cm3 |
| Polarizability | 34.9±0.5 10-24cm3 |
| Surface Tension | 65.0±3.0 dyne/cm |
| Molar Volume | 229.7±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: | 1.4±0.1 g/cm3 |
| Boiling Point: | 557.8±50.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 87.1±3.0 kJ/mol |
| Flash Point: | 206.5±23.6 °C |
| Index of Refraction: | 1.693 |
| Molar Refractivity: | 88.1±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.63 |
| ACD/LogD (pH 5.5): | 3.10 |
| ACD/BCF (pH 5.5): | 133.86 |
| ACD/KOC (pH 5.5): | 1158.34 |
| ACD/LogD (pH 7.4): | 3.10 |
| ACD/BCF (pH 7.4): | 131.91 |
| ACD/KOC (pH 7.4): | 1141.50 |
| Polar Surface Area: | 67 Å2 |
| Polarizability: | 34.9±0.5 10-24cm3 |
| Surface Tension: | 65.0±3.0 dyne/cm |
| Molar Volume: | 229.7±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) = 3.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.44 (Adapted Stein & Brown method) Melting Pt (deg C): 218.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.28E-013 (Modified Grain method) MP (exp database): 262.5 deg C Subcooled liquid VP: 2.5E-010 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): 89.03 log Kow used: 3.06 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 400 mg/L ( deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.941 mg/L Wat Sol (Exper. database match) = 400.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.98E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.955E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.06 (KowWin est) Log Kaw used: -13.435 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.495 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8179 Biowin2 (Non-Linear Model) : 0.9347 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5365 (weeks-months) Biowin4 (Primary Survey Model) : 3.5434 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4035 Biowin6 (MITI Non-Linear Model): 0.1977 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3100 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): 3.33E-008 Pa (2.5E-010 mm Hg) Log Koa (Koawin est ): 16.495 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 90 Octanol/air (Koa) model: 7.67E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.1591 E-12 cm3/molecule-sec Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.525 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.071E+005 Log Koc: 5.487 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 = 1.655 (BCF = 45.18) log Kow used: 3.06 (estimated) Volatilization from Water: Henry LC: 8.98E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.163E+012 hours (4.847E+010 days) Half-Life from Model Lake : 1.269E+013 hours (5.288E+011 days) Removal In Wastewater Treatment: Total removal: 6.23 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.11 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 0.00012 3.05 1000 Water 12.6 900 1000 Soil 87 1.8e+003 1000 Sediment 0.329 8.1e+003 0 Persistence Time: 1.79e+003 hr
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