1-Acetylcyclopentadiene C7H8O structure – Flashcards
Flashcard maker : Dennis Jennings
Molecular Formula | C7H8O |
Average mass | 108.138 Da |
Density | 1.0±0.1 g/cm3 |
Boiling Point | 191.2±19.0 °C at 760 mmHg |
Flash Point | 68.5±16.5 °C |
Molar Refractivity | 31.5±0.3 cm3 |
Polarizability | 12.5±0.5 10-24cm3 |
Surface Tension | 36.7±3.0 dyne/cm |
Molar Volume | 104.5±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Density: | 1.0±0.1 g/cm3 |
Boiling Point: | 191.2±19.0 °C at 760 mmHg |
Vapour Pressure: | 0.5±0.4 mmHg at 25°C |
Enthalpy of Vaporization: | 42.7±3.0 kJ/mol |
Flash Point: | 68.5±16.5 °C |
Index of Refraction: | 1.514 |
Molar Refractivity: | 31.5±0.3 cm3 |
#H bond acceptors: | 1 |
#H bond donors: | 0 |
#Freely Rotating Bonds: | 1 |
#Rule of 5 Violations: | 0 |
ACD/LogP: | 0.69 |
ACD/LogD (pH 5.5): | 1.48 |
ACD/BCF (pH 5.5): | 7.89 |
ACD/KOC (pH 5.5): | 152.66 |
ACD/LogD (pH 7.4): | 1.48 |
ACD/BCF (pH 7.4): | 7.89 |
ACD/KOC (pH 7.4): | 152.66 |
Polar Surface Area: | 17 Å2 |
Polarizability: | 12.5±0.5 10-24cm3 |
Surface Tension: | 36.7±3.0 dyne/cm |
Molar Volume: | 104.5±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) = 1.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 159.71 (Adapted Stein & Brown method) Melting Pt (deg C): -22.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.33 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5427 log Kow used: 1.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1918.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.69E-005 atm-m3/mole Group Method: 4.35E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.731E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.53 (KowWin est) Log Kaw used: -2.959 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.489 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7029 Biowin2 (Non-Linear Model) : 0.7350 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9377 (weeks ) Biowin4 (Primary Survey Model) : 3.6695 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5469 Biowin6 (MITI Non-Linear Model): 0.6408 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0240 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 407 Pa (3.05 mm Hg) Log Koa (Koawin est ): 4.489 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.38E-009 Octanol/air (Koa) model: 7.57E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.66E-007 Mackay model : 5.9E-007 Octanol/air (Koa) model: 6.05E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 171.6998 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.748 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 92.400749 E-17 cm3/molecule-sec Half-Life = 0.012 Days (at 7E11 mol/cm3) Half-Life = 17.860 Min Fraction sorbed to airborne particulates (phi): 4.28E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 25.05 Log Koc: 1.399 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 = 0.479 (BCF = 3.016) log Kow used: 1.53 (estimated) Volatilization from Water: Henry LC: 4.35E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 141 hours (5.876 days) Half-Life from Model Lake : 1626 hours (67.74 days) Removal In Wastewater Treatment: Total removal: 2.22 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 percent Total to Air: 0.25 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.035 0.248 1000 Water 38.4 360 1000 Soil 61.4 720 1000 Sediment 0.0928 3.24e+003 0 Persistence Time: 371 hr
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