Carprofen C15H12ClNO2 structure – Flashcards
Flashcard maker : Jacob Patel
Contents
| Molecular Formula | C15H12ClNO2 |
| Average mass | 273.714 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 509.1±35.0 °C at 760 mmHg |
| Flash Point | 261.7±25.9 °C |
| Molar Refractivity | 77.0±0.3 cm3 |
| Polarizability | 30.5±0.5 10-24cm3 |
| Surface Tension | 65.1±3.0 dyne/cm |
| Molar Volume | 192.6±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.4±0.1 g/cm3 |
| Boiling Point: | 509.1±35.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 82.1±3.0 kJ/mol |
| Flash Point: | 261.7±25.9 °C |
| Index of Refraction: | 1.732 |
| Molar Refractivity: | 77.0±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.03 |
| ACD/LogD (pH 5.5): | 3.58 |
| ACD/BCF (pH 5.5): | 210.13 |
| ACD/KOC (pH 5.5): | 1012.46 |
| ACD/LogD (pH 7.4): | 1.80 |
| ACD/BCF (pH 7.4): | 3.48 |
| ACD/KOC (pH 7.4): | 16.77 |
| Polar Surface Area: | 53 Å2 |
| Polarizability: | 30.5±0.5 10-24cm3 |
| Surface Tension: | 65.1±3.0 dyne/cm |
| Molar Volume: | 192.6±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) = 3.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.53 (Adapted Stein & Brown method) Melting Pt (deg C): 192.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.54E-009 (Modified Grain method) Subcooled liquid VP: 3.19E-007 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): 2.196 log Kow used: 3.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.3285 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 : 6.98E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.086E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.73 (KowWin est) Log Kaw used: -10.545 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.275 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5622 Biowin2 (Non-Linear Model) : 0.1580 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6774 (weeks-months) Biowin4 (Primary Survey Model) : 3.6045 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1251 Biowin6 (MITI Non-Linear Model): 0.0305 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1129 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.25E-005 Pa (3.19E-007 mm Hg) Log Koa (Koawin est ): 14.275 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0705 Octanol/air (Koa) model: 46.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.718 Mackay model : 0.849 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.7725 E-12 cm3/molecule-sec Half-Life = 0.326 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.916 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.784 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4885 Log Koc: 3.689 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: 3.73 (estimated) Volatilization from Water: Henry LC: 6.98E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.388E+009 hours (5.782E+007 days) Half-Life from Model Lake : 1.514E+010 hours (6.308E+008 days) Removal In Wastewater Treatment: Total removal: 19.41 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.17 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 2.33e-005 7.83 1000 Water 11.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 1.41 8.1e+003 0 Persistence Time: 1.86e+003 hr
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