4-Methyl-1,2,3,6-tetrahydrophthalic Anhydride C9H10O3 structure – Flashcards
Flashcard maker : Mary Browning
Contents
| Molecular Formula | C9H10O3 |
| Average mass | 166.174 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 308.9±42.0 °C at 760 mmHg |
| Flash Point | 146.8±25.1 °C |
| Molar Refractivity | 41.1±0.3 cm3 |
| Polarizability | 16.3±0.5 10-24cm3 |
| Surface Tension | 39.9±3.0 dyne/cm |
| Molar Volume | 136.0±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: | 1.2±0.1 g/cm3 |
| Boiling Point: | 308.9±42.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 55.0±3.0 kJ/mol |
| Flash Point: | 146.8±25.1 °C |
| Index of Refraction: | 1.517 |
| Molar Refractivity: | 41.1±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.69 |
| ACD/LogD (pH 5.5): | 0.70 |
| ACD/BCF (pH 5.5): | 2.02 |
| ACD/KOC (pH 5.5): | 57.55 |
| ACD/LogD (pH 7.4): | 0.70 |
| ACD/BCF (pH 7.4): | 2.02 |
| ACD/KOC (pH 7.4): | 57.55 |
| Polar Surface Area: | 43 Å2 |
| Polarizability: | 16.3±0.5 10-24cm3 |
| Surface Tension: | 39.9±3.0 dyne/cm |
| Molar Volume: | 136.0±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) = 2.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 252.14 (Adapted Stein & Brown method) Melting Pt (deg C): 15.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0243 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 464.7 log Kow used: 2.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7113.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.97E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.143E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.51 (KowWin est) Log Kaw used: -2.916 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.426 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6684 Biowin2 (Non-Linear Model) : 0.6568 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8319 (weeks ) Biowin4 (Primary Survey Model) : 3.6080 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2887 Biowin6 (MITI Non-Linear Model): 0.1182 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5219 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): 3.17 Pa (0.0238 mm Hg) Log Koa (Koawin est ): 5.426 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.45E-007 Octanol/air (Koa) model: 6.55E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.41E-005 Mackay model : 7.56E-005 Octanol/air (Koa) model: 5.24E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 90.4983 E-12 cm3/molecule-sec Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.418 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 5.49E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 17.56 Log Koc: 1.244 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 = 1.229 (BCF = 16.95) log Kow used: 2.51 (estimated) Volatilization from Water: Henry LC: 2.97E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 26.73 hours (1.114 days) Half-Life from Model Lake : 399.7 hours (16.65 days) Removal In Wastewater Treatment: Total removal: 4.67 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.99 percent Total to Air: 1.58 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0673 0.522 1000 Water 26.5 360 1000 Soil 73.3 720 1000 Sediment 0.187 3.24e+003 0 Persistence Time: 420 hr
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