Dicoumarol C19H12O6 structure – Flashcards
Flashcard maker : Owen Clarke
Contents
| Molecular Formula | C19H12O6 |
| Average mass | 336.295 Da |
| Density | 1.6±0.1 g/cm3 |
| Boiling Point | 620.7±55.0 °C at 760 mmHg |
| Flash Point | 231.9±25.0 °C |
| Molar Refractivity | 85.4±0.3 cm3 |
| Polarizability | 33.9±0.5 10-24cm3 |
| Surface Tension | 80.7±3.0 dyne/cm |
| Molar Volume | 213.8±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Spectroscopy
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.6±0.1 g/cm3 |
| Boiling Point: | 620.7±55.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.9 mmHg at 25°C |
| Enthalpy of Vaporization: | 96.7±3.0 kJ/mol |
| Flash Point: | 231.9±25.0 °C |
| Index of Refraction: | 1.731 |
| Molar Refractivity: | 85.4±0.3 cm3 |
| #H bond acceptors: | 6 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.55 |
| ACD/LogD (pH 5.5): | 1.11 |
| ACD/BCF (pH 5.5): | 1.99 |
| ACD/KOC (pH 5.5): | 23.97 |
| ACD/LogD (pH 7.4): | -0.62 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 93 Å2 |
| Polarizability: | 33.9±0.5 10-24cm3 |
| Surface Tension: | 80.7±3.0 dyne/cm |
| Molar Volume: | 213.8±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) = 1.92 Log Kow (Exper. database match) = 2.07 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 605.52 (Adapted Stein & Brown method) Melting Pt (deg C): 261.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.69E-017 (Modified Grain method) MP (exp database): 290 deg C Subcooled liquid VP: 2.36E-014 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): 127.8 log Kow used: 2.07 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.217 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.314E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.07 (exp database) Log Kaw used: -11.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.325 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2533 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0563 (weeks ) Biowin4 (Primary Survey Model) : 4.0794 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8365 Biowin6 (MITI Non-Linear Model): 0.7518 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7079 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): 3.15E-012 Pa (2.36E-014 mm Hg) Log Koa (Koawin est ): 13.325 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.53E+005 Octanol/air (Koa) model: 5.19 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 81.9952 E-12 cm3/molecule-sec Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.565 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 177.449982 E-17 cm3/molecule-sec Half-Life = 0.006 Days (at 7E11 mol/cm3) Half-Life = 9.300 Min Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 11.8 Log Koc: 1.072 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 = 0.894 (BCF = 7.832) log Kow used: 2.07 (expkow database) Volatilization from Water: Henry LC: 1.36E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.895E+009 hours (3.289E+008 days) Half-Life from Model Lake : 8.612E+010 hours (3.589E+009 days) Removal In Wastewater Treatment: Total removal: 2.31 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.22 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 0.0165 0.148 1000 Water 30.7 360 1000 Soil 69.1 720 1000 Sediment 0.117 3.24e+003 0 Persistence Time: 427 hr
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