Phthalic anhydride C8H4O3 structure – Flashcards
Flashcard maker : Steven Colyer
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental Ionization Potent:
- Experimental Vapor Pressure:
- Experimental Flash Point:
- Experimental Gravity:
- Experimental Solubility:
- Predicted Melting Point:
- Appearance:
- Safety:
- First-Aid:
- Exposure Routes:
- Symptoms:
- Target Organs:
- Incompatibility:
- Personal Protection:
- Exposure Limits:
- Retention Index (Kovats):
- Retention Index (Lee):
- Retention Index (Normal Alkane):
| Molecular Formula | C8H4O3 |
| Average mass | 148.116 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 295.0±0.0 °C at 760 mmHg |
| Flash Point | 139.7±15.9 °C |
| Molar Refractivity | 35.7±0.3 cm3 |
| Polarizability | 14.1±0.5 10-24cm3 |
| Surface Tension | 58.1±3.0 dyne/cm |
| Molar Volume | 102.6±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 ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.4±0.1 g/cm3 |
| Boiling Point: | 295.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 53.5±3.0 kJ/mol |
| Flash Point: | 139.7±15.9 °C |
| Index of Refraction: | 1.613 |
| Molar Refractivity: | 35.7±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.60 |
| ACD/LogD (pH 5.5): | 1.42 |
| ACD/BCF (pH 5.5): | 7.10 |
| ACD/KOC (pH 5.5): | 141.53 |
| ACD/LogD (pH 7.4): | 1.42 |
| ACD/BCF (pH 7.4): | 7.10 |
| ACD/KOC (pH 7.4): | 141.53 |
| Polar Surface Area: | 43 Å2 |
| Polarizability: | 14.1±0.5 10-24cm3 |
| Surface Tension: | 58.1±3.0 dyne/cm |
| Molar Volume: | 102.6±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) = 2.07 Log Kow (Exper. database match) = 1.60 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 253.03 (Adapted Stein & Brown method) Melting Pt (deg C): 21.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000222 (Modified Grain method) MP (exp database): 130.8 deg C BP (exp database): 295 deg C VP (exp database): 5.17E-04 mm Hg at 25 deg C Subcooled liquid VP: 0.00575 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): 3326 log Kow used: 1.60 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 6200 mg/L (25 deg C) Exper. Ref: TOWLE,PH ET AL. (1968) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24982 mg/L Wat Sol (Exper. database match) = 6200.00 Exper. Ref: TOWLE,PH ET AL. (1968) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.35E-006 atm-m3/mole Group Method: Incomplete Exper Database: 1.63E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.301E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.60 (exp database) Log Kaw used: -6.176 (exp database) Log Koa (KOAWIN v1.10 estimate): 7.776 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6770 Biowin2 (Non-Linear Model) : 0.7121 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8718 (weeks ) Biowin4 (Primary Survey Model) : 3.6340 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3044 Biowin6 (MITI Non-Linear Model): 0.2193 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4544 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): 0.767 Pa (0.00575 mm Hg) Log Koa (Koawin est ): 7.776 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.91E-006 Octanol/air (Koa) model: 1.47E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000141 Mackay model : 0.000313 Octanol/air (Koa) model: 0.00117 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.7492 E-12 cm3/molecule-sec Half-Life = 14.276 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000227 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10.84 Log Koc: 1.035 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 = 0.532 (BCF = 3.404) log Kow used: 1.60 (expkow database) Volatilization from Water: Henry LC: 1.63E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 4.372E+004 hours (1822 days) Half-Life from Model Lake : 4.77E+005 hours (1.988E+004 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 0.321 343 1000 Water 28.2 360 1000 Soil 71.4 720 1000 Sediment 0.0709 3.24e+003 0 Persistence Time: 645 hr
Click to predict properties on the Chemicalize site
- 1-Click Docking
- 1-Click Scaffold Hop
