2,3,4-Trihydroxybenzoic acid C7H6O5 structure – Flashcards
Flashcard maker : Julie Noel
Contents
| Molecular Formula | C7H6O5 |
| Average mass | 170.120 Da |
| Density | 1.7±0.1 g/cm3 |
| Boiling Point | 437.5±45.0 °C at 760 mmHg |
| Flash Point | 232.5±25.2 °C |
| Molar Refractivity | 38.8±0.3 cm3 |
| Polarizability | 15.4±0.5 10-24cm3 |
| Surface Tension | 109.3±3.0 dyne/cm |
| Molar Volume | 97.3±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.7±0.1 g/cm3 |
| Boiling Point: | 437.5±45.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 73.2±3.0 kJ/mol |
| Flash Point: | 232.5±25.2 °C |
| Index of Refraction: | 1.730 |
| Molar Refractivity: | 38.8±0.3 cm3 |
| #H bond acceptors: | 5 |
| #H bond donors: | 4 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.47 |
| ACD/LogD (pH 5.5): | -1.73 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -1.97 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 98 Å2 |
| Polarizability: | 15.4±0.5 10-24cm3 |
| Surface Tension: | 109.3±3.0 dyne/cm |
| Molar Volume: | 97.3±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) = 1.10 Log Kow (Exper. database match) = 1.05 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 373.44 (Adapted Stein & Brown method) Melting Pt (deg C): 153.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96E-008 (Modified Grain method) MP (exp database): 221 deg C Subcooled liquid VP: 2.44E-006 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.962e+004 log Kow used: 1.05 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1000 mg/L (13 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1643 mg/L Wat Sol (Exper. database match) = 1000.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Salicylic Acid-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-016 atm-m3/mole Group Method: 8.48E-020 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.481E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.05 (exp database) Log Kaw used: -14.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.251 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1908 Biowin2 (Non-Linear Model) : 0.9968 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0802 (weeks ) Biowin4 (Primary Survey Model) : 3.7291 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7921 Biowin6 (MITI Non-Linear Model): 0.8538 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1530 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): 0.000325 Pa (2.44E-006 mm Hg) Log Koa (Koawin est ): 15.251 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00922 Octanol/air (Koa) model: 438 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.25 Mackay model : 0.425 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 146.1445 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.878 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.337 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 65.49 Log Koc: 1.816 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: 1.05 (expkow database) Volatilization from Water: Henry LC: 1.54E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.959E+012 hours (2.066E+011 days) Half-Life from Model Lake : 5.41E+013 hours (2.254E+012 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 1.19e-008 1.76 1000 Water 34.2 360 1000 Soil 65.8 720 1000 Sediment 0.0691 3.24e+003 0 Persistence Time: 613 hr
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