binaphthyl C20H14 structure – Flashcards
Flashcard maker : Cara Robinson
Contents
| Molecular Formula | C20H14 |
| Average mass | 254.325 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 405.0±20.0 °C at 760 mmHg |
| Flash Point | 192.1±15.9 °C |
| Molar Refractivity | 86.5±0.3 cm3 |
| Polarizability | 34.3±0.5 10-24cm3 |
| Surface Tension | 48.5±3.0 dyne/cm |
| Molar Volume | 222.9±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental 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: | 405.0±20.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 63.1±0.8 kJ/mol |
| Flash Point: | 192.1±15.9 °C |
| Index of Refraction: | 1.704 |
| Molar Refractivity: | 86.5±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 6.44 |
| ACD/LogD (pH 5.5): | 6.18 |
| ACD/BCF (pH 5.5): | 29506.47 |
| ACD/KOC (pH 5.5): | 55099.96 |
| ACD/LogD (pH 7.4): | 6.18 |
| ACD/BCF (pH 7.4): | 29506.47 |
| ACD/KOC (pH 7.4): | 55099.96 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 34.3±0.5 10-24cm3 |
| Surface Tension: | 48.5±3.0 dyne/cm |
| Molar Volume: | 222.9±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) = 6.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.53 (Adapted Stein & Brown method) Melting Pt (deg C): 152.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.71E-008 (Modified Grain method) MP (exp database): 160 deg C Subcooled liquid VP: 1.87E-006 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): 0.01054 log Kow used: 6.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0051619 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.94E-006 atm-m3/mole Group Method: 2.03E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.448E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.11 (KowWin est) Log Kaw used: -3.793 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.903 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6265 Biowin2 (Non-Linear Model) : 0.3537 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6371 (weeks-months) Biowin4 (Primary Survey Model) : 3.4808 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0705 Biowin6 (MITI Non-Linear Model): 0.0417 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4999 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.9165 BioHC Half-Life (days) : 8.2505 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000249 Pa (1.87E-006 mm Hg) Log Koa (Koawin est ): 9.903 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.012 Octanol/air (Koa) model: 0.00196 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.303 Mackay model : 0.49 Octanol/air (Koa) model: 0.136 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 75.0488 E-12 cm3/molecule-sec Half-Life = 0.143 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.710 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.397 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.031E+005 Log Koc: 5.905 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 = 4.004 (BCF = 1.009e+004) log Kow used: 6.11 (estimated) Volatilization from Water: Henry LC: 2.03E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 461.6 hours (19.23 days) Half-Life from Model Lake : 5169 hours (215.4 days) Removal In Wastewater Treatment: Total removal: 92.57 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.80 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 0.057 3.42 1000 Water 3.61 900 1000 Soil 35 1.8e+003 1000 Sediment 61.4 8.1e+003 0 Persistence Time: 2.6e+003 hr
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