3-Nitroacetophenone C8H7NO3 structure – Flashcards
Flashcard maker : Sam Arent
Contents
| Molecular Formula | C8H7NO3 |
| Average mass | 165.146 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 237.3±13.0 °C at 760 mmHg |
| Flash Point | 99.9±12.6 °C |
| Molar Refractivity | 42.8±0.3 cm3 |
| Polarizability | 17.0±0.5 10-24cm3 |
| Surface Tension | 47.1±3.0 dyne/cm |
| Molar Volume | 132.8±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: | 237.3±13.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 47.4±3.0 kJ/mol |
| Flash Point: | 99.9±12.6 °C |
| Index of Refraction: | 1.558 |
| Molar Refractivity: | 42.8±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.49 |
| ACD/LogD (pH 5.5): | 1.50 |
| ACD/BCF (pH 5.5): | 8.20 |
| ACD/KOC (pH 5.5): | 157.00 |
| ACD/LogD (pH 7.4): | 1.50 |
| ACD/BCF (pH 7.4): | 8.20 |
| ACD/KOC (pH 7.4): | 157.00 |
| Polar Surface Area: | 63 Å2 |
| Polarizability: | 17.0±0.5 10-24cm3 |
| Surface Tension: | 47.1±3.0 dyne/cm |
| Molar Volume: | 132.8±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) = 1.49 Log Kow (Exper. database match) = 1.42 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 277.14 (Adapted Stein & Brown method) Melting Pt (deg C): 70.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0874 (Modified Grain method) MP (exp database): 81 deg C BP (exp database): 202 deg C Subcooled liquid VP: 0.299 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): 1618 log Kow used: 1.42 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3398.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.87E-008 atm-m3/mole Group Method: 9.09E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.174E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.42 (exp database) Log Kaw used: -5.801 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.221 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3707 Biowin2 (Non-Linear Model) : 0.0913 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6421 (weeks-months) Biowin4 (Primary Survey Model) : 3.4789 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1843 Biowin6 (MITI Non-Linear Model): 0.0352 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2312 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): 39.9 Pa (0.299 mm Hg) Log Koa (Koawin est ): 7.221 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.53E-008 Octanol/air (Koa) model: 4.08E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.72E-006 Mackay model : 6.02E-006 Octanol/air (Koa) model: 0.000327 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.3241 E-12 cm3/molecule-sec Half-Life = 32.997 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.37E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 53.28 Log Koc: 1.727 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 = -0.447 (BCF = 0.3576) log Kow used: 1.42 (expkow database) Volatilization from Water: Henry LC: 9.09E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8279 hours (344.9 days) Half-Life from Model Lake : 9.042E+004 hours (3767 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.912 792 1000 Water 36 900 1000 Soil 63 1.8e+003 1000 Sediment 0.0872 8.1e+003 0 Persistence Time: 1.02e+003 hr
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