(±)-Camphoric acid C10H16O4 structure – Flashcards
Flashcard maker : Margaret Bruce
Contents
| Molecular Formula | C10H16O4 |
| Average mass | 200.232 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 312.0±25.0 °C at 760 mmHg |
| Flash Point | 156.7±19.7 °C |
| Molar Refractivity | 49.2±0.3 cm3 |
| Polarizability | 19.5±0.5 10-24cm3 |
| Surface Tension | 43.2±3.0 dyne/cm |
| Molar Volume | 170.1±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted 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: | 312.0±25.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 60.8±6.0 kJ/mol |
| Flash Point: | 156.7±19.7 °C |
| Index of Refraction: | 1.491 |
| Molar Refractivity: | 49.2±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.47 |
| ACD/LogD (pH 5.5): | 0.11 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 5.55 |
| ACD/LogD (pH 7.4): | -2.92 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 75 Å2 |
| Polarizability: | 19.5±0.5 10-24cm3 |
| Surface Tension: | 43.2±3.0 dyne/cm |
| Molar Volume: | 170.1±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) = 1.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 345.18 (Adapted Stein & Brown method) Melting Pt (deg C): 130.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.57E-006 (Modified Grain method) MP (exp database): 186-188 deg C Subcooled liquid VP: 0.000172 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): 3244 log Kow used: 1.78 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 7600 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol (Exper. database match) = 3400 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4002.4 mg/L Wat Sol (Exper. database match) = 7600.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Wat Sol (Exper. database match) = 3400.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.31E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.900E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.78 (KowWin est) Log Kaw used: -9.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.051 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4297 Biowin2 (Non-Linear Model) : 0.1197 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0616 (weeks ) Biowin4 (Primary Survey Model) : 4.0231 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6671 Biowin6 (MITI Non-Linear Model): 0.5533 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1019 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): 0.0229 Pa (0.000172 mm Hg) Log Koa (Koawin est ): 11.051 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000131 Octanol/air (Koa) model: 0.0276 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0047 Mackay model : 0.0104 Octanol/air (Koa) model: 0.688 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.7594 E-12 cm3/molecule-sec Half-Life = 2.247 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.968 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00753 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 153.4 Log Koc: 2.186 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 = 0.500 (BCF = 3.162) log Kow used: 1.78 (estimated) Volatilization from Water: Henry LC: 1.31E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.324E+007 hours (2.635E+006 days) Half-Life from Model Lake : 6.899E+008 hours (2.875E+007 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 0.000267 53.9 1000 Water 25.4 360 1000 Soil 74.5 720 1000 Sediment 0.0729 3.24e+003 0 Persistence Time: 684 hr
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