Triphenylmethanol C19H16O structure – Flashcards
Flashcard maker : Daniel Jimmerson
Contents
| Molecular Formula | C19H16O |
| Average mass | 260.330 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 380.0±0.0 °C at 760 mmHg |
| Flash Point | 168.7±15.9 °C |
| Molar Refractivity | 81.1±0.3 cm3 |
| Polarizability | 32.1±0.5 10-24cm3 |
| Surface Tension | 46.4±3.0 dyne/cm |
| Molar Volume | 230.3±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: | 1.1±0.1 g/cm3 |
| Boiling Point: | 380.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.9 mmHg at 25°C |
| Enthalpy of Vaporization: | 66.3±3.0 kJ/mol |
| Flash Point: | 168.7±15.9 °C |
| Index of Refraction: | 1.622 |
| Molar Refractivity: | 81.1±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.59 |
| ACD/LogD (pH 5.5): | 3.80 |
| ACD/BCF (pH 5.5): | 452.32 |
| ACD/KOC (pH 5.5): | 2769.31 |
| ACD/LogD (pH 7.4): | 3.80 |
| ACD/BCF (pH 7.4): | 452.32 |
| ACD/KOC (pH 7.4): | 2769.30 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 32.1±0.5 10-24cm3 |
| Surface Tension: | 46.4±3.0 dyne/cm |
| Molar Volume: | 230.3±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) = 4.38 Log Kow (Exper. database match) = 3.68 Exper. Ref: Pomona (1987) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 389.10 (Adapted Stein & Brown method) Melting Pt (deg C): 133.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.63E-008 (Modified Grain method) MP (exp database): 164.2 deg C BP (exp database): 380 deg C Subcooled liquid VP: 7.11E-007 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): 48.26 log Kow used: 3.68 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1430 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5833 mg/L Wat Sol (Exper. database match) = 1430.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.42E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.867E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.68 (exp database) Log Kaw used: -7.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.916 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8239 Biowin2 (Non-Linear Model) : 0.9519 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4778 (weeks-months) Biowin4 (Primary Survey Model) : 3.3334 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1285 Biowin6 (MITI Non-Linear Model): 0.0579 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2751 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): 9.48E-005 Pa (7.11E-007 mm Hg) Log Koa (Koawin est ): 10.916 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0316 Octanol/air (Koa) model: 0.0202 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.533 Mackay model : 0.717 Octanol/air (Koa) model: 0.618 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.0273 E-12 cm3/molecule-sec Half-Life = 0.821 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.853 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.625 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.105E+004 Log Koc: 4.323 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 = 2.134 (BCF = 136) log Kow used: 3.68 (expkow database) Volatilization from Water: Henry LC: 1.42E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.653E+005 hours (2.772E+004 days) Half-Life from Model Lake : 7.258E+006 hours (3.024E+005 days) Removal In Wastewater Treatment: Total removal: 17.82 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.59 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 0.0366 19.7 1000 Water 11.7 900 1000 Soil 87 1.8e+003 1000 Sediment 1.3 8.1e+003 0 Persistence Time: 1.79e+003 hr
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