2-Amino-4-Nitroanisole C7H8N2O3 structure – Flashcards
Flashcard maker : Brad Bledsoe
Contents
| Molecular Formula | C7H8N2O3 |
| Average mass | 168.150 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 351.8±22.0 °C at 760 mmHg |
| Flash Point | 166.6±22.3 °C |
| Molar Refractivity | 43.7±0.3 cm3 |
| Polarizability | 17.3±0.5 10-24cm3 |
| Surface Tension | 53.7±3.0 dyne/cm |
| Molar Volume | 127.6±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: | 1.3±0.1 g/cm3 |
| Boiling Point: | 351.8±22.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 59.7±3.0 kJ/mol |
| Flash Point: | 166.6±22.3 °C |
| Index of Refraction: | 1.601 |
| Molar Refractivity: | 43.7±0.3 cm3 |
| #H bond acceptors: | 5 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.69 |
| ACD/LogD (pH 5.5): | 1.53 |
| ACD/BCF (pH 5.5): | 8.52 |
| ACD/KOC (pH 5.5): | 161.21 |
| ACD/LogD (pH 7.4): | 1.53 |
| ACD/BCF (pH 7.4): | 8.52 |
| ACD/KOC (pH 7.4): | 161.35 |
| Polar Surface Area: | 81 Å2 |
| Polarizability: | 17.3±0.5 10-24cm3 |
| Surface Tension: | 53.7±3.0 dyne/cm |
| Molar Volume: | 127.6±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) = 1.55 Log Kow (Exper. database match) = 1.47 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 303.88 (Adapted Stein & Brown method) Melting Pt (deg C): 96.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000191 (Modified Grain method) MP (exp database): 118 deg C Subcooled liquid VP: 0.00159 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): 3485 log Kow used: 1.47 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 115 mg/L (23 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1068.9 mg/L Wat Sol (Exper. database match) = 115.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.44E-010 atm-m3/mole Group Method: 1.47E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.213E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.47 (exp database) Log Kaw used: -7.741 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.211 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2606 Biowin2 (Non-Linear Model) : 0.1756 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4649 (weeks-months) Biowin4 (Primary Survey Model) : 3.4655 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0869 Biowin6 (MITI Non-Linear Model): 0.0140 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1564 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): 0.212 Pa (0.00159 mm Hg) Log Koa (Koawin est ): 9.211 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.42E-005 Octanol/air (Koa) model: 0.000399 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000511 Mackay model : 0.00113 Octanol/air (Koa) model: 0.0309 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.9658 E-12 cm3/molecule-sec Half-Life = 1.193 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.316 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000821 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 37.53 Log Koc: 1.574 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 = 0.432 (BCF = 2.703) log Kow used: 1.47 (expkow database) Volatilization from Water: Henry LC: 1.47E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.165E+004 hours (2152 days) Half-Life from Model Lake : 5.635E+005 hours (2.348E+004 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 0.155 28.6 1000 Water 34.3 900 1000 Soil 65.4 1.8e+003 1000 Sediment 0.0854 8.1e+003 0 Persistence Time: 1.1e+003 hr
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