cis,endo-5-Norbornene-2,3-dicarboxylic acid C9H10O4 structure – Flashcards
Flashcard maker : Ken Ericksen
Contents
| Molecular Formula | C9H10O4 |
| Average mass | 182.173 Da |
| Density | 1.5±0.1 g/cm3 |
| Boiling Point | 419.8±45.0 °C at 760 mmHg |
| Flash Point | 221.8±25.2 °C |
| Molar Refractivity | 42.2±0.3 cm3 |
| Polarizability | 16.7±0.5 10-24cm3 |
| Surface Tension | 69.6±3.0 dyne/cm |
| Molar Volume | 123.0±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.5±0.1 g/cm3 |
| Boiling Point: | 419.8±45.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±2.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 73.9±6.0 kJ/mol |
| Flash Point: | 221.8±25.2 °C |
| Index of Refraction: | 1.601 |
| Molar Refractivity: | 42.2±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.35 |
| ACD/LogD (pH 5.5): | -1.03 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.07 |
| ACD/LogD (pH 7.4): | -3.77 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 75 Å2 |
| Polarizability: | 16.7±0.5 10-24cm3 |
| Surface Tension: | 69.6±3.0 dyne/cm |
| Molar Volume: | 123.0±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) = 0.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 348.25 (Adapted Stein & Brown method) Melting Pt (deg C): 124.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-005 (Modified Grain method) Subcooled liquid VP: 0.000145 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): 3.902e+004 log Kow used: 0.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4964.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.81E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.092E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.63 (KowWin est) Log Kaw used: -9.808 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.438 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8062 Biowin2 (Non-Linear Model) : 0.8466 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5258 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3560 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6144 Biowin6 (MITI Non-Linear Model): 0.3343 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1004 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): 0.0193 Pa (0.000145 mm Hg) Log Koa (Koawin est ): 10.438 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000155 Octanol/air (Koa) model: 0.00673 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00557 Mackay model : 0.0123 Octanol/air (Koa) model: 0.35 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.2408 E-12 cm3/molecule-sec Half-Life = 0.169 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.030 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.00892 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 132 Log Koc: 2.121 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: 0.63 (estimated) Volatilization from Water: Henry LC: 3.81E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.074E+008 hours (8.642E+006 days) Half-Life from Model Lake : 2.263E+009 hours (9.428E+007 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.000133 1.03 1000 Water 32.8 208 1000 Soil 67.1 416 1000 Sediment 0.059 1.87e+003 0 Persistence Time: 394 hr
Click to predict properties on the Chemicalize site
- 1-Click Docking
- 1-Click Scaffold Hop
