salicylideneaniline C13H11NO structure – Flashcards
Flashcard maker : Patrick Turner
Contents
| Molecular Formula | C13H11NO |
| Average mass | 197.232 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 343.9±25.0 °C at 760 mmHg |
| Flash Point | 213.8±12.4 °C |
| Molar Refractivity | 61.3±0.5 cm3 |
| Polarizability | 24.3±0.5 10-24cm3 |
| Surface Tension | 40.8±7.0 dyne/cm |
| Molar Volume | 186.8±7.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.1±0.1 g/cm3 |
| Boiling Point: | 343.9±25.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 61.1±3.0 kJ/mol |
| Flash Point: | 213.8±12.4 °C |
| Index of Refraction: | 1.570 |
| Molar Refractivity: | 61.3±0.5 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.09 |
| ACD/LogD (pH 5.5): | 3.08 |
| ACD/BCF (pH 5.5): | 129.29 |
| ACD/KOC (pH 5.5): | 1128.59 |
| ACD/LogD (pH 7.4): | 3.02 |
| ACD/BCF (pH 7.4): | 112.43 |
| ACD/KOC (pH 7.4): | 981.48 |
| Polar Surface Area: | 33 Å2 |
| Polarizability: | 24.3±0.5 10-24cm3 |
| Surface Tension: | 40.8±7.0 dyne/cm |
| Molar Volume: | 186.8±7.0 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) = 2.72 Log Kow (Exper. database match) = 3.09 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 333.41 (Adapted Stein & Brown method) Melting Pt (deg C): 95.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.58E-005 (Modified Grain method) MP (exp database): 49.5 deg C Subcooled liquid VP: 9.37E-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): 394.7 log Kow used: 3.09 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2021.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.669E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.09 (exp database) Log Kaw used: -6.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.470 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8975 Biowin2 (Non-Linear Model) : 0.9486 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8417 (weeks ) Biowin4 (Primary Survey Model) : 3.6078 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2538 Biowin6 (MITI Non-Linear Model): 0.2081 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3092 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): 0.0125 Pa (9.37E-005 mm Hg) Log Koa (Koawin est ): 9.470 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00024 Octanol/air (Koa) model: 0.000724 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0086 Mackay model : 0.0188 Octanol/air (Koa) model: 0.0548 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.3241 E-12 cm3/molecule-sec Half-Life = 0.241 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.896 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0137 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.444E+004 Log Koc: 4.537 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 = 1.679 (BCF = 47.79) log Kow used: 3.09 (expkow database) Volatilization from Water: Henry LC: 1.02E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.062E+004 hours (3359 days) Half-Life from Model Lake : 8.796E+005 hours (3.665E+004 days) Removal In Wastewater Treatment: Total removal: 6.53 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.40 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 0.134 5.79 1000 Water 18.8 360 1000 Soil 80.7 720 1000 Sediment 0.371 3.24e+003 0 Persistence Time: 666 hr
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