4-nitroveratrole C8H9NO4 structure – Flashcards
Flashcard maker : Henry Smith
Contents
| Molecular Formula | C8H9NO4 |
| Average mass | 183.161 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 376.9±0.0 °C at 760 mmHg |
| Flash Point | 145.9±24.3 °C |
| Molar Refractivity | 46.2±0.3 cm3 |
| Polarizability | 18.3±0.5 10-24cm3 |
| Surface Tension | 40.3±3.0 dyne/cm |
| Molar Volume | 149.3±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: | 1.2±0.1 g/cm3 |
| Boiling Point: | 376.9±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 60.0±3.0 kJ/mol |
| Flash Point: | 145.9±24.3 °C |
| Index of Refraction: | 1.531 |
| Molar Refractivity: | 46.2±0.3 cm3 |
| #H bond acceptors: | 5 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.16 |
| ACD/LogD (pH 5.5): | 1.68 |
| ACD/BCF (pH 5.5): | 11.18 |
| ACD/KOC (pH 5.5): | 195.98 |
| ACD/LogD (pH 7.4): | 1.68 |
| ACD/BCF (pH 7.4): | 11.18 |
| ACD/KOC (pH 7.4): | 195.98 |
| Polar Surface Area: | 64 Å2 |
| Polarizability: | 18.3±0.5 10-24cm3 |
| Surface Tension: | 40.3±3.0 dyne/cm |
| Molar Volume: | 149.3±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) = 1.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 279.12 (Adapted Stein & Brown method) Melting Pt (deg C): 73.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00115 (Modified Grain method) MP (exp database): 98 deg C Subcooled liquid VP: 0.00587 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): 1237 log Kow used: 1.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 279.58 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.44E-008 atm-m3/mole Group Method: 2.94E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.241E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.46 (KowWin est) Log Kaw used: -5.517 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.977 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6191 Biowin2 (Non-Linear Model) : 0.9165 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5086 (weeks-months) Biowin4 (Primary Survey Model) : 3.6293 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3956 Biowin6 (MITI Non-Linear Model): 0.1071 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5326 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): 0.783 Pa (0.00587 mm Hg) Log Koa (Koawin est ): 6.977 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.83E-006 Octanol/air (Koa) model: 2.33E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000138 Mackay model : 0.000307 Octanol/air (Koa) model: 0.000186 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.9840 E-12 cm3/molecule-sec Half-Life = 2.685 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 32.217 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000222 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 98.7 Log Koc: 1.994 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 = 0.421 (BCF = 2.636) log Kow used: 1.46 (estimated) Volatilization from Water: Henry LC: 2.94E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 28.33 hours (1.181 days) Half-Life from Model Lake : 422.6 hours (17.61 days) Removal In Wastewater Treatment: Total removal: 3.52 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 percent Total to Air: 1.59 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.05 64.4 1000 Water 41.5 900 1000 Soil 54.3 1.8e+003 1000 Sediment 0.103 8.1e+003 0 Persistence Time: 560 hr
Click to predict properties on the Chemicalize site
- 1-Click Docking
- 1-Click Scaffold Hop
