benzoquinone C6H4O2 structure – Flashcards
Flashcard maker : Alexandra Robertson
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental Ionization Potent:
- Experimental LogP:
- 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:
- Retention Index (Kovats):
- Retention Index (Lee):
- Retention Index (Normal Alkane):
| Molecular Formula | C6H4O2 |
| Average mass | 108.095 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 174.0±15.0 °C at 760 mmHg |
| Flash Point | 59.3±17.4 °C |
| Molar Refractivity | 27.1±0.3 cm3 |
| Polarizability | 10.8±0.5 10-24cm3 |
| Surface Tension | 47.8±3.0 dyne/cm |
| Molar Volume | 86.0±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: | 1.3±0.1 g/cm3 |
| Boiling Point: | 174.0±15.0 °C at 760 mmHg |
| Vapour Pressure: | 1.2±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 41.0±3.0 kJ/mol |
| Flash Point: | 59.3±17.4 °C |
| Index of Refraction: | 1.543 |
| Molar Refractivity: | 27.1±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.26 |
| ACD/LogD (pH 5.5): | 0.13 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 28.09 |
| ACD/LogD (pH 7.4): | 0.13 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 28.09 |
| Polar Surface Area: | 34 Å2 |
| Polarizability: | 10.8±0.5 10-24cm3 |
| Surface Tension: | 47.8±3.0 dyne/cm |
| Molar Volume: | 86.0±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) = 0.25 Log Kow (Exper. database match) = 0.20 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 218.08 (Adapted Stein & Brown method) Melting Pt (deg C): 23.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0256 (Modified Grain method) MP (exp database): 115.7 deg C VP (exp database): 9.00E-02 mm Hg at 25 deg C Subcooled liquid VP: 0.71 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): 7.448e+004 log Kow used: 0.20 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1.11e+004 mg/L (18 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11100 mg/L Wat Sol (Exper. database match) = 11100.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-009 atm-m3/mole Group Method: Incomplete Exper Database: 4.79E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.889E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.20 (exp database) Log Kaw used: -2.708 (exp database) Log Koa (KOAWIN v1.10 estimate): 2.908 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7097 Biowin2 (Non-Linear Model) : 0.6382 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9153 (weeks ) Biowin4 (Primary Survey Model) : 3.6473 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6508 Biowin6 (MITI Non-Linear Model): 0.7660 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2418 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): 94.7 Pa (0.71 mm Hg) Log Koa (Koawin est ): 2.908 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.17E-008 Octanol/air (Koa) model: 1.99E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.14E-006 Mackay model : 2.54E-006 Octanol/air (Koa) model: 1.59E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.5120 E-12 cm3/molecule-sec Half-Life = 2.371 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.447 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec Half-Life = 3.274 Days (at 7E11 mol/cm3) Half-Life = 78.583 Hrs Fraction sorbed to airborne particulates (phi): 1.84E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.387 Log Koc: 0.142 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: 0.20 (expkow database) Volatilization from Water: Henry LC: 4.79E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 13.77 hours Half-Life from Model Lake : 237.4 hours (9.891 days) Removal In Wastewater Treatment: Total removal: 4.33 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.72 percent Total to Air: 2.51 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 5.5 32.6 1000 Water 47.4 360 1000 Soil 47 720 1000 Sediment 0.088 3.24e+003 0 Persistence Time: 281 hr
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