Nicotinaldehyde C6H5NO structure – Flashcards
Flashcard maker : Charles Clay
Contents
| Molecular Formula | C6H5NO |
| Average mass | 107.110 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 209.9±0.0 °C at 760 mmHg |
| Flash Point | 60.0±0.0 °C |
| Molar Refractivity | 31.1±0.3 cm3 |
| Polarizability | 12.3±0.5 10-24cm3 |
| Surface Tension | 46.6±3.0 dyne/cm |
| Molar Volume | 94.3±3.0 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: | 1.1±0.1 g/cm3 |
| Boiling Point: | 209.9±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.2±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 44.6±3.0 kJ/mol |
| Flash Point: | 60.0±0.0 °C |
| Index of Refraction: | 1.573 |
| Molar Refractivity: | 31.1±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.57 |
| ACD/LogD (pH 5.5): | 0.39 |
| ACD/BCF (pH 5.5): | 1.15 |
| ACD/KOC (pH 5.5): | 38.50 |
| ACD/LogD (pH 7.4): | 0.39 |
| ACD/BCF (pH 7.4): | 1.16 |
| ACD/KOC (pH 7.4): | 38.82 |
| Polar Surface Area: | 30 Å2 |
| Polarizability: | 12.3±0.5 10-24cm3 |
| Surface Tension: | 46.6±3.0 dyne/cm |
| Molar Volume: | 94.3±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) = 0.52 Log Kow (Exper. database match) = 0.29 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 190.84 (Adapted Stein & Brown method) Melting Pt (deg C): 10.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.568 (Mean VP of Antoine & Grain methods) BP (exp database): 89.5 @ 14 mm Hg deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6.286e+004 log Kow used: 0.29 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.4497e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.76E-008 atm-m3/mole Group Method: 3.15E-008 atm-m3/mole Exper Database: 1.50E-07 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.273E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.29 (exp database) Log Kaw used: -5.212 (exp database) Log Koa (KOAWIN v1.10 estimate): 5.502 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8266 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7706 (weeks ) Biowin4 (Primary Survey Model) : 3.8711 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8043 Biowin6 (MITI Non-Linear Model): 0.9000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2180 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 69.1 Pa (0.518 mm Hg) Log Koa (Koawin est ): 5.502 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.34E-008 Octanol/air (Koa) model: 7.8E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.57E-006 Mackay model : 3.47E-006 Octanol/air (Koa) model: 6.24E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.0657 E-12 cm3/molecule-sec Half-Life = 0.627 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.521 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.52E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 32.67 Log Koc: 1.514 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: 0.29 (expkow database) Volatilization from Water: Henry LC: 1.5E-007 atm-m3/mole (Henry experimental database) Half-Life from Model River: 4041 hours (168.4 days) Half-Life from Model Lake : 4.417E+004 hours (1840 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.21 15 1000 Water 43.9 360 1000 Soil 54.8 720 1000 Sediment 0.0818 3.24e+003 0 Persistence Time: 401 hr
