cycloheptatriene C7H8 structure – Flashcards
Flashcard maker : Jamie Hutchinson
Contents
| Molecular Formula | C7H8 |
| Average mass | 92.138 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 116.5±0.0 °C at 760 mmHg |
| Flash Point | 26.7±0.0 °C |
| Molar Refractivity | 31.1±0.3 cm3 |
| Polarizability | 12.3±0.5 10-24cm3 |
| Surface Tension | 35.7±3.0 dyne/cm |
| Molar Volume | 104.1±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: | 0.9±0.1 g/cm3 |
| Boiling Point: | 116.5±0.0 °C at 760 mmHg |
| Vapour Pressure: | 21.6±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 34.0±0.8 kJ/mol |
| Flash Point: | 26.7±0.0 °C |
| Index of Refraction: | 1.509 |
| Molar Refractivity: | 31.1±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.42 |
| ACD/LogD (pH 5.5): | 2.54 |
| ACD/BCF (pH 5.5): | 49.72 |
| ACD/KOC (pH 5.5): | 570.15 |
| ACD/LogD (pH 7.4): | 2.54 |
| ACD/BCF (pH 7.4): | 49.72 |
| ACD/KOC (pH 7.4): | 570.15 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 12.3±0.5 10-24cm3 |
| Surface Tension: | 35.7±3.0 dyne/cm |
| Molar Volume: | 104.1±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) = 3.02 Log Kow (Exper. database match) = 2.63 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 124.98 (Adapted Stein & Brown method) Melting Pt (deg C): -67.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 21.3 (Mean VP of Antoine & Grain methods) MP (exp database): -79.5 deg C BP (exp database): 117 deg C VP (exp database): 2.35E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 202.6 log Kow used: 2.63 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 620 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 495.71 mg/L Wat Sol (Exper. database match) = 620.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.03E-002 atm-m3/mole Group Method: 3.46E-003 atm-m3/mole Exper Database: 4.60E-03 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.275E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.63 (exp database) Log Kaw used: -0.726 (exp database) Log Koa (KOAWIN v1.10 estimate): 3.356 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7037 Biowin2 (Non-Linear Model) : 0.8456 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9955 (weeks ) Biowin4 (Primary Survey Model) : 3.7148 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4949 Biowin6 (MITI Non-Linear Model): 0.5679 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2749 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.5387 BioHC Half-Life (days) : 3.4570 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.13E+003 Pa (23.5 mm Hg) Log Koa (Koawin est ): 3.356 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.57E-010 Octanol/air (Koa) model: 5.57E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.46E-008 Mackay model : 7.66E-008 Octanol/air (Koa) model: 4.46E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 169.5740 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.757 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 6.402500 E-17 cm3/molecule-sec Half-Life = 0.179 Days (at 7E11 mol/cm3) Half-Life = 4.296 Hrs Fraction sorbed to airborne particulates (phi): 5.56E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 305.2 Log Koc: 2.485 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 = 1.325 (BCF = 21.14) log Kow used: 2.63 (expkow database) Volatilization from Water: Henry LC: 0.0046 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.102 hours Half-Life from Model Lake : 92.51 hours (3.854 days) Removal In Wastewater Treatment: Total removal: 65.16 percent Total biodegradation: 0.05 percent Total sludge adsorption: 2.02 percent Total to Air: 63.09 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.41 1.74 1000 Water 48.7 360 1000 Soil 49.5 720 1000 Sediment 0.42 3.24e+003 0 Persistence Time: 131 hr
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