tetrahelicene C18H12 structure – Flashcards
Flashcard maker : Keisha White
Contents
| Molecular Formula | C18H12 |
| Average mass | 228.288 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 436.7±12.0 °C at 760 mmHg |
| Flash Point | 209.1±13.7 °C |
| Molar Refractivity | 79.8±0.3 cm3 |
| Polarizability | 31.6±0.5 10-24cm3 |
| Surface Tension | 53.5±3.0 dyne/cm |
| Molar Volume | 191.8±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- 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: | 436.7±12.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 66.7±0.8 kJ/mol |
| Flash Point: | 209.1±13.7 °C |
| Index of Refraction: | 1.771 |
| Molar Refractivity: | 79.8±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 5.91 |
| ACD/LogD (pH 5.5): | 5.89 |
| ACD/BCF (pH 5.5): | 17650.33 |
| ACD/KOC (pH 5.5): | 38142.78 |
| ACD/LogD (pH 7.4): | 5.89 |
| ACD/BCF (pH 7.4): | 17650.33 |
| ACD/KOC (pH 7.4): | 38142.78 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 31.6±0.5 10-24cm3 |
| Surface Tension: | 53.5±3.0 dyne/cm |
| Molar Volume: | 191.8±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) = 5.52 Log Kow (Exper. database match) = 5.81 Exper. Ref: De Maagd,PG et al. (1998) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 399.19 (Adapted Stein & Brown method) Melting Pt (deg C): 135.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-009 (Modified Grain method) MP (exp database): 258.2 deg C BP (exp database): 448 deg C VP (exp database): 6.23E-09 mm Hg at 25 deg C Subcooled liquid VP: 1.26E-006 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): 0.02635 log Kow used: 5.81 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.00345 mg/L (25 deg C) Exper. Ref: LANDE,SS ET AL. (1985) Water Sol (Exper. database match) = 0.002 mg/L (25 deg C) Exper. Ref: MILLER,MM ET AL. (1985) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.021758 mg/L Wat Sol (Exper. database match) = 0.00 Exper. Ref: LANDE,SS ET AL. (1985) Wat Sol (Exper. database match) = 0.00 Exper. Ref: MILLER,MM ET AL. (1985) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.01E-006 atm-m3/mole Group Method: 1.77E-006 atm-m3/mole Exper Database: 5.23E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.778E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.81 (exp database) Log Kaw used: -3.670 (exp database) Log Koa (KOAWIN v1.10 estimate): 9.480 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0184 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8953 (months ) Biowin4 (Primary Survey Model) : 2.8161 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1316 Biowin6 (MITI Non-Linear Model): 0.0677 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3091 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.5363 BioHC Half-Life (days) : 343.7614 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000168 Pa (1.26E-006 mm Hg) Log Koa (Koawin est ): 9.480 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0179 Octanol/air (Koa) model: 0.000741 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.392 Mackay model : 0.588 Octanol/air (Koa) model: 0.056 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.0000 E-12 cm3/molecule-sec Half-Life = 0.214 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.567 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.49 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.361E+005 Log Koc: 5.373 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 = 3.774 (BCF = 5939) log Kow used: 5.81 (expkow database) Volatilization from Water: Henry LC: 5.23E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 170.7 hours (7.112 days) Half-Life from Model Lake : 1989 hours (82.86 days) Removal In Wastewater Treatment: Total removal: 91.15 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.38 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.053 5.13 1000 Water 3.56 1.44e+003 1000 Soil 43.7 2.88e+003 1000 Sediment 52.7 1.3e+004 0 Persistence Time: 3.66e+003 hr
Click to predict properties on the Chemicalize site
- 1-Click Docking
- 1-Click Scaffold Hop
