Aspirin C9H8O4 structure – Flashcards
Flashcard maker : Maxim Beck
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental Vapor Pressure:
- Experimental Flash Point:
- Experimental Gravity:
- Experimental Solubility:
- Predicted Melting Point:
- Appearance:
- Stability:
- Toxicity:
- Safety:
- First-Aid:
- Exposure Routes:
- Symptoms:
- Target Organs:
- Incompatibility:
- Personal Protection:
- Exposure Limits:
- Bio Activity:
- Retention Index (Kovats):
- Retention Index (Normal Alkane):
| Molecular Formula | C9H8O4 |
| Average mass | 180.157 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 321.4±25.0 °C at 760 mmHg |
| Flash Point | 131.2±16.7 °C |
| Molar Refractivity | 44.5±0.3 cm3 |
| Polarizability | 17.7±0.5 10-24cm3 |
| Surface Tension | 49.9±3.0 dyne/cm |
| Molar Volume | 139.6±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 A2262
| Density: | 1.3±0.1 g/cm3 |
| Boiling Point: | 321.4±25.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 59.5±3.0 kJ/mol |
| Flash Point: | 131.2±16.7 °C |
| Index of Refraction: | 1.551 |
| Molar Refractivity: | 44.5±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| A2262: | 1.19 |
| A2262 (pH 5.5): | -0.60 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.39 |
| A2262 (pH 7.4): | -1.69 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 64 Å2 |
| Polarizability: | 17.7±0.5 10-24cm3 |
| Surface Tension: | 49.9±3.0 dyne/cm |
| Molar Volume: | 139.6±3.0 cm3 |
Predicted data is generated using the A2262
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.13 Log Kow (Exper. database match) = 1.19 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 315.88 (Adapted Stein & Brown method) Melting Pt (deg C): 93.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.56E-005 (Modified Grain method) MP (exp database): 135 deg C VP (exp database): 2.52E-05 mm Hg at 25 deg C Subcooled liquid VP: 0.000309 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5295 log Kow used: 1.19 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 4600 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11196 mg/L Wat Sol (Exper. database match) = 4600.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-009 atm-m3/mole Group Method: Incomplete Exper Database: 1.30E-09 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.937E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.19 (exp database) Log Kaw used: -7.275 (exp database) Log Koa (KOAWIN v1.10 estimate): 8.465 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0128 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0291 (weeks ) Biowin4 (Primary Survey Model) : 3.8245 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9301 Biowin6 (MITI Non-Linear Model): 0.9379 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8122 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): 0.0412 Pa (0.000309 mm Hg) Log Koa (Koawin est ): 8.465 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.28E-005 Octanol/air (Koa) model: 7.16E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00262 Mackay model : 0.00579 Octanol/air (Koa) model: 0.0057 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.3068 E-12 cm3/molecule-sec Half-Life = 8.185 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 98.222 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00421 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.306E+000 L/mol-sec Kb Half-Life at pH 8: 6.143 days Kb Half-Life at pH 7: 61.430 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.19 (expkow database) Volatilization from Water: Henry LC: 1.3E-009 atm-m3/mole (Henry experimental database) Half-Life from Model River: 6.045E+005 hours (2.519E+004 days) Half-Life from Model Lake : 6.595E+006 hours (2.748E+005 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 0.0285 196 1000 Water 32.8 360 1000 Soil 67.1 720 1000 Sediment 0.0689 3.24e+003 0 Persistence Time: 621 hr
