Formanilide C7H7NO structure – Flashcards
Flashcard maker : Alexander Barker
Contents
| Molecular Formula | C7H7NO |
| Average mass | 121.137 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 271.0±9.0 °C at 760 mmHg |
| Flash Point | 150.2±3.7 °C |
| Molar Refractivity | 36.0±0.3 cm3 |
| Polarizability | 14.3±0.5 10-24cm3 |
| Surface Tension | 45.0±3.0 dyne/cm |
| Molar Volume | 106.2±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: | 1.1±0.1 g/cm3 |
| Boiling Point: | 271.0±9.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 50.9±3.0 kJ/mol |
| Flash Point: | 150.2±3.7 °C |
| Index of Refraction: | 1.594 |
| Molar Refractivity: | 36.0±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.15 |
| ACD/LogD (pH 5.5): | 1.31 |
| ACD/BCF (pH 5.5): | 5.79 |
| ACD/KOC (pH 5.5): | 122.31 |
| ACD/LogD (pH 7.4): | 1.31 |
| ACD/BCF (pH 7.4): | 5.79 |
| ACD/KOC (pH 7.4): | 122.31 |
| Polar Surface Area: | 29 Å2 |
| Polarizability: | 14.3±0.5 10-24cm3 |
| Surface Tension: | 45.0±3.0 dyne/cm |
| Molar Volume: | 106.2±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) = 1.13 Log Kow (Exper. database match) = 1.15 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 287.13 (Adapted Stein & Brown method) Melting Pt (deg C): 78.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00577 (Modified Grain method) MP (exp database): 46 deg C BP (exp database): 271 deg C VP (exp database): 3.57E-03 mm Hg at 25 deg C Subcooled liquid VP: 0.00576 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.036e+004 log Kow used: 1.15 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 2.86e+004 mg/L (25 deg C) Exper. Ref: MERCK INDEX (1996) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25400 mg/L Wat Sol (Exper. database match) = 28600.00 Exper. Ref: MERCK INDEX (1996) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.45E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.877E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.15 (exp database) Log Kaw used: -6.462 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.612 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0281 Biowin2 (Non-Linear Model) : 0.9969 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8993 (weeks ) Biowin4 (Primary Survey Model) : 3.8833 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5195 Biowin6 (MITI Non-Linear Model): 0.6260 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0092 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): 0.768 Pa (0.00576 mm Hg) Log Koa (Koawin est ): 7.612 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.91E-006 Octanol/air (Koa) model: 1E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000141 Mackay model : 0.000312 Octanol/air (Koa) model: 0.000803 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.6580 E-12 cm3/molecule-sec Half-Life = 0.251 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.009 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000227 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10.07 Log Koc: 1.003 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 = 0.185 (BCF = 1.533) log Kow used: 1.15 (expkow database) Volatilization from Water: Henry LC: 8.45E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.626E+004 hours (3178 days) Half-Life from Model Lake : 8.32E+005 hours (3.467E+004 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 0.149 6.02 1000 Water 35 360 1000 Soil 64.8 720 1000 Sediment 0.0726 3.24e+003 0 Persistence Time: 545 hr
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