5-Aminoisophthalic acid C8H7NO4 structure – Flashcards
Flashcard maker : Jessica Forbes
Contents
| Molecular Formula | C8H7NO4 |
| Average mass | 181.145 Da |
| Density | 1.6±0.1 g/cm3 |
| Boiling Point | 514.9±45.0 °C at 760 mmHg |
| Flash Point | 265.2±28.7 °C |
| Molar Refractivity | 44.3±0.3 cm3 |
| Polarizability | 17.6±0.5 10-24cm3 |
| Surface Tension | 87.7±3.0 dyne/cm |
| Molar Volume | 116.8±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: | 1.6±0.1 g/cm3 |
| Boiling Point: | 514.9±45.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 82.8±3.0 kJ/mol |
| Flash Point: | 265.2±28.7 °C |
| Index of Refraction: | 1.684 |
| Molar Refractivity: | 44.3±0.3 cm3 |
| #H bond acceptors: | 5 |
| #H bond donors: | 4 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.72 |
| ACD/LogD (pH 5.5): | -1.62 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -3.20 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 101 Å2 |
| Polarizability: | 17.6±0.5 10-24cm3 |
| Surface Tension: | 87.7±3.0 dyne/cm |
| Molar Volume: | 116.8±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) = 0.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 393.94 (Adapted Stein & Brown method) Melting Pt (deg C): 163.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.68E-009 (Modified Grain method) MP (exp database): 360 deg C Subcooled liquid VP: 1.17E-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): 1.045e+004 log Kow used: 0.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 361.08 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.71E-016 atm-m3/mole Group Method: 1.58E-016 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.832E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.84 (KowWin est) Log Kaw used: -13.501 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.341 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7813 Biowin2 (Non-Linear Model) : 0.9669 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8396 (weeks ) Biowin4 (Primary Survey Model) : 3.4935 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7941 Biowin6 (MITI Non-Linear Model): 0.7892 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8031 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): 0.00156 Pa (1.17E-005 mm Hg) Log Koa (Koawin est ): 14.341 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00192 Octanol/air (Koa) model: 53.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.065 Mackay model : 0.133 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.0516 E-12 cm3/molecule-sec Half-Life = 1.182 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.180 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 19.37 Log Koc: 1.287 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: 0.84 (estimated) Volatilization from Water: Henry LC: 1.58E-016 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.987E+012 hours (2.078E+011 days) Half-Life from Model Lake : 5.441E+013 hours (2.267E+012 days) Removal In Wastewater Treatment: Total removal: 1.87 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 8.64e-008 28.4 1000 Water 35.8 360 1000 Soil 64.2 720 1000 Sediment 0.0697 3.24e+003 0 Persistence Time: 601 hr
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