catechol C6H6O2 structure – Flashcards
Flashcard maker : Lesly Ford
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- 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 (Normal Alkane):
- Retention Index (Linear):
| Molecular Formula | C6H6O2 |
| Average mass | 110.111 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 245.5±0.0 °C at 760 mmHg |
| Flash Point | 137.2±0.0 °C |
| Molar Refractivity | 30.0±0.3 cm3 |
| Polarizability | 11.9±0.5 10-24cm3 |
| Surface Tension | 57.2±3.0 dyne/cm |
| Molar Volume | 86.3±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: | 245.5±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 50.2±3.0 kJ/mol |
| Flash Point: | 137.2±0.0 °C |
| Index of Refraction: | 1.612 |
| Molar Refractivity: | 30.0±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.88 |
| ACD/LogD (pH 5.5): | 1.03 |
| ACD/BCF (pH 5.5): | 3.58 |
| ACD/KOC (pH 5.5): | 86.75 |
| ACD/LogD (pH 7.4): | 1.03 |
| ACD/BCF (pH 7.4): | 3.55 |
| ACD/KOC (pH 7.4): | 86.08 |
| Polar Surface Area: | 40 Å2 |
| Polarizability: | 11.9±0.5 10-24cm3 |
| Surface Tension: | 57.2±3.0 dyne/cm |
| Molar Volume: | 86.3±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) = 1.03 Log Kow (Exper. database match) = 0.88 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 229.69 (Adapted Stein & Brown method) Melting Pt (deg C): 45.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00114 (Modified Grain method) MP (exp database): 105 deg C BP (exp database): 245 deg C VP (exp database): 3.66E-03 mm Hg at 25 deg C Subcooled liquid VP: 0.0226 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): 7.323e+004 log Kow used: 0.88 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 4.61e+005 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1003e+005 mg/L Wat Sol (Exper. database match) = 461000.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.83E-011 atm-m3/mole Group Method: 8.10E-011 atm-m3/mole Exper Database: 3.14E-09 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.255E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.88 (exp database) Log Kaw used: -6.892 (exp database) Log Koa (KOAWIN v1.10 estimate): 7.772 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9267 Biowin2 (Non-Linear Model) : 0.9631 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0686 (weeks ) Biowin4 (Primary Survey Model) : 3.7683 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5459 Biowin6 (MITI Non-Linear Model): 0.6909 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6158 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): 3.01 Pa (0.0226 mm Hg) Log Koa (Koawin est ): 7.772 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.96E-007 Octanol/air (Koa) model: 1.45E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.6E-005 Mackay model : 7.96E-005 Octanol/air (Koa) model: 0.00116 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.2235 E-12 cm3/molecule-sec Half-Life = 0.461 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.527 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 5.78E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 443.1 Log Koc: 2.646 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: 0.88 (expkow database) Volatilization from Water: Henry LC: 3.14E-009 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.957E+005 hours (8152 days) Half-Life from Model Lake : 2.135E+006 hours (8.894E+004 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.0582 2.47 1000 Water 37.1 360 1000 Soil 62.8 720 1000 Sediment 0.0727 3.24e+003 0 Persistence Time: 538 hr
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