2,3-Dihydroxybenzoic acid C7H6O4 structure – Flashcards
Flashcard maker : Evie Nicholson
Contents
| Molecular Formula | C7H6O4 |
| Average mass | 154.120 Da |
| Density | 1.6±0.1 g/cm3 |
| Boiling Point | 362.5±32.0 °C at 760 mmHg |
| Flash Point | 187.2±21.6 °C |
| Molar Refractivity | 36.9±0.3 cm3 |
| Polarizability | 14.6±0.5 10-24cm3 |
| Surface Tension | 84.3±3.0 dyne/cm |
| Molar Volume | 98.8±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Spectroscopy
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.6±0.1 g/cm3 |
| Boiling Point: | 362.5±32.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.9 mmHg at 25°C |
| Enthalpy of Vaporization: | 64.2±3.0 kJ/mol |
| Flash Point: | 187.2±21.6 °C |
| Index of Refraction: | 1.671 |
| Molar Refractivity: | 36.9±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 3 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.80 |
| ACD/LogD (pH 5.5): | -1.47 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -1.62 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 78 Å2 |
| Polarizability: | 14.6±0.5 10-24cm3 |
| Surface Tension: | 84.3±3.0 dyne/cm |
| Molar Volume: | 98.8±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) = 1.15 Log Kow (Exper. database match) = 1.20 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 338.41 (Adapted Stein & Brown method) Melting Pt (deg C): 128.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.89E-007 (Modified Grain method) MP (exp database): 204 deg C Subcooled liquid VP: 2.26E-005 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): 2.612e+004 log Kow used: 1.20 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2381.5 mg/L 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 : 1.48E-012 atm-m3/mole Group Method: 6.89E-016 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.244E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.20 (exp database) Log Kaw used: -10.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.418 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0827 Biowin2 (Non-Linear Model) : 0.9937 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0592 (weeks ) Biowin4 (Primary Survey Model) : 3.7125 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7837 Biowin6 (MITI Non-Linear Model): 0.8651 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9768 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): 0.00301 Pa (2.26E-005 mm Hg) Log Koa (Koawin est ): 11.418 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000996 Octanol/air (Koa) model: 0.0643 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0347 Mackay model : 0.0738 Octanol/air (Koa) model: 0.837 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.2953 E-12 cm3/molecule-sec Half-Life = 1.151 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.808 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0542 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 39.61 Log Koc: 1.598 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: 1.20 (expkow database) Volatilization from Water: Henry LC: 1.48E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.911E+008 hours (2.046E+007 days) Half-Life from Model Lake : 5.358E+009 hours (2.232E+008 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 4.2e-005 27.6 1000 Water 32.7 360 1000 Soil 67.2 720 1000 Sediment 0.0688 3.24e+003 0 Persistence Time: 624 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.15 Log Kow (Exper. database match) = 1.20 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 338.41 (Adapted Stein & Brown method) Melting Pt (deg C): 128.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.89E-007 (Modified Grain method) MP (exp database): 204 deg C Subcooled liquid VP: 2.26E-005 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): 2.612e+004 log Kow used: 1.20 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2381.5 mg/L 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 : 1.48E-012 atm-m3/mole Group Method: 6.89E-016 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.244E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.20 (exp database) Log Kaw used: -10.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.418 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0827 Biowin2 (Non-Linear Model) : 0.9937 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0592 (weeks ) Biowin4 (Primary Survey Model) : 3.7125 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7837 Biowin6 (MITI Non-Linear Model): 0.8651 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9768 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): 0.00301 Pa (2.26E-005 mm Hg) Log Koa (Koawin est ): 11.418 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000996 Octanol/air (Koa) model: 0.0643 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0347 Mackay model : 0.0738 Octanol/air (Koa) model: 0.837 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.2953 E-12 cm3/molecule-sec Half-Life = 1.151 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.808 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0542 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 39.61 Log Koc: 1.598 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: 1.20 (expkow database) Volatilization from Water: Henry LC: 1.48E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.911E+008 hours (2.046E+007 days) Half-Life from Model Lake : 5.358E+009 hours (2.232E+008 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 4.2e-005 27.6 1000 Water 32.7 360 1000 Soil 67.2 720 1000 Sediment 0.0688 3.24e+003 0 Persistence Time: 624 hr
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