2-(4-Hydroxyphenylazo)benzoic acid C13H10N2O3 structure – Flashcards
Flashcard maker : Jacob Herring
| Molecular Formula | C13H10N2O3 |
| Average mass | 242.230 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 494.0±30.0 °C at 760 mmHg |
| Flash Point | 252.6±24.6 °C |
| Molar Refractivity | 66.0±0.5 cm3 |
| Polarizability | 26.2±0.5 10-24cm3 |
| Surface Tension | 53.4±7.0 dyne/cm |
| Molar Volume | 186.2±7.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- 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: | 494.0±30.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 80.2±3.0 kJ/mol |
| Flash Point: | 252.6±24.6 °C |
| Index of Refraction: | 1.627 |
| Molar Refractivity: | 66.0±0.5 cm3 |
| #H bond acceptors: | 5 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.72 |
| ACD/LogD (pH 5.5): | 1.79 |
| ACD/BCF (pH 5.5): | 4.59 |
| ACD/KOC (pH 5.5): | 29.16 |
| ACD/LogD (pH 7.4): | 0.65 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 2.11 |
| Polar Surface Area: | 82 Å2 |
| Polarizability: | 26.2±0.5 10-24cm3 |
| Surface Tension: | 53.4±7.0 dyne/cm |
| Molar Volume: | 186.2±7.0 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) = 3.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.93 (Adapted Stein & Brown method) Melting Pt (deg C): 164.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.16E-008 (Modified Grain method) Subcooled liquid VP: 5.88E-007 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): 72.07 log Kow used: 3.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 780.69 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.08E-014 atm-m3/mole Group Method: 1.62E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.553E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.17 (KowWin est) Log Kaw used: -11.900 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.070 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6831 Biowin2 (Non-Linear Model) : 0.0049 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5078 (weeks-months) Biowin4 (Primary Survey Model) : 3.4929 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4526 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4189 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): 7.84E-005 Pa (5.88E-007 mm Hg) Log Koa (Koawin est ): 15.070 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0383 Octanol/air (Koa) model: 288 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.58 Mackay model : 0.754 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.0777 E-12 cm3/molecule-sec Half-Life = 0.760 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.117 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.667 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 283 Log Koc: 2.452 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: 3.17 (estimated) Volatilization from Water: Henry LC: 1.62E-014 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.625E+010 hours (2.344E+009 days) Half-Life from Model Lake : 6.136E+011 hours (2.557E+010 days) Removal In Wastewater Treatment: Total removal: 7.42 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.29 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 3.36e-007 18.2 1000 Water 12.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 0.411 8.1e+003 0 Persistence Time: 1.8e+003 hr
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