aminophenazone C13H17N3O structure – Flashcards
Flashcard maker : Roy Johnson
Contents
| Molecular Formula | C13H17N3O |
| Average mass | 231.294 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 319.7±45.0 °C at 760 mmHg |
| Flash Point | 125.9±21.1 °C |
| Molar Refractivity | 68.3±0.4 cm3 |
| Polarizability | 27.1±0.5 10-24cm3 |
| Surface Tension | 49.1±5.0 dyne/cm |
| Molar Volume | 196.0±5.0 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: | 1.2±0.1 g/cm3 |
| Boiling Point: | 319.7±45.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 56.1±3.0 kJ/mol |
| Flash Point: | 125.9±21.1 °C |
| Index of Refraction: | 1.614 |
| Molar Refractivity: | 68.3±0.4 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.76 |
| ACD/LogD (pH 5.5): | 1.05 |
| ACD/BCF (pH 5.5): | 3.59 |
| ACD/KOC (pH 5.5): | 84.26 |
| ACD/LogD (pH 7.4): | 1.10 |
| ACD/BCF (pH 7.4): | 4.00 |
| ACD/KOC (pH 7.4): | 93.83 |
| Polar Surface Area: | 27 Å2 |
| Polarizability: | 27.1±0.5 10-24cm3 |
| Surface Tension: | 49.1±5.0 dyne/cm |
| Molar Volume: | 196.0±5.0 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) = 0.60 Log Kow (Exper. database match) = 1.00 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 371.10 (Adapted Stein & Brown method) Melting Pt (deg C): 141.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.29E-006 (Modified Grain method) MP (exp database): 134.5 deg C Subcooled liquid VP: 4.14E-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): 4191 log Kow used: 1.00 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 5.44e+004 mg/L (30 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol (Exper. database match) = 1.54e+004 mg/L ( deg C) Exper. Ref: MERCK INDEX (1996) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L Wat Sol (Exper. database match) = 54400.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Wat Sol (Exper. database match) = 15400.00 Exper. Ref: MERCK INDEX (1996) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.389E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.00 (exp database) Log Kaw used: -9.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.249 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5603 Biowin2 (Non-Linear Model) : 0.3319 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4552 (weeks-months) Biowin4 (Primary Survey Model) : 3.2309 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0181 Biowin6 (MITI Non-Linear Model): 0.0132 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8160 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): 0.00552 Pa (4.14E-005 mm Hg) Log Koa (Koawin est ): 10.249 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000543 Octanol/air (Koa) model: 0.00436 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0193 Mackay model : 0.0417 Octanol/air (Koa) model: 0.258 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 96.2069 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.334 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.0305 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 486.9 Log Koc: 2.687 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: 1.00 (expkow database) Volatilization from Water: Henry LC: 1.38E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.452E+007 hours (2.689E+006 days) Half-Life from Model Lake : 7.039E+008 hours (2.933E+007 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.000182 2.4 1000 Water 40.6 900 1000 Soil 59.3 1.8e+003 1000 Sediment 0.0858 8.1e+003 0 Persistence Time: 1.05e+003 hr
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