papaverine C20H21NO4 structure – Flashcards
Flashcard maker : Rosa Sloan
Contents
| Molecular Formula | C20H21NO4 |
| Average mass | 339.385 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 483.2±40.0 °C at 760 mmHg |
| Flash Point | 172.2±17.6 °C |
| Molar Refractivity | 98.2±0.3 cm3 |
| Polarizability | 38.9±0.5 10-24cm3 |
| Surface Tension | 41.8±3.0 dyne/cm |
| Molar Volume | 292.2±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: | 1.2±0.1 g/cm3 |
| Boiling Point: | 483.2±40.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 72.0±3.0 kJ/mol |
| Flash Point: | 172.2±17.6 °C |
| Index of Refraction: | 1.587 |
| Molar Refractivity: | 98.2±0.3 cm3 |
| #H bond acceptors: | 5 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 6 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.74 |
| ACD/LogD (pH 5.5): | 2.33 |
| ACD/BCF (pH 5.5): | 21.48 |
| ACD/KOC (pH 5.5): | 177.05 |
| ACD/LogD (pH 7.4): | 3.16 |
| ACD/BCF (pH 7.4): | 146.79 |
| ACD/KOC (pH 7.4): | 1209.98 |
| Polar Surface Area: | 50 Å2 |
| Polarizability: | 38.9±0.5 10-24cm3 |
| Surface Tension: | 41.8±3.0 dyne/cm |
| Molar Volume: | 292.2±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) = 3.69 Log Kow (Exper. database match) = 2.95 Exper. Ref: Avdeef,A (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.20 (Adapted Stein & Brown method) Melting Pt (deg C): 190.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.33E-008 (Modified Grain method) MP (exp database): 147.5 deg C Subcooled liquid VP: 4.09E-007 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): 21.71 log Kow used: 2.95 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 35 mg/L (17 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0106 mg/L Wat Sol (Exper. database match) = 35.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.51E-013 atm-m3/mole Group Method: 4.15E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.793E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.95 (exp database) Log Kaw used: -10.513 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.463 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1683 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1418 (months ) Biowin4 (Primary Survey Model) : 3.5980 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4868 Biowin6 (MITI Non-Linear Model): 0.2337 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4401 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): 5.45E-005 Pa (4.09E-007 mm Hg) Log Koa (Koawin est ): 13.463 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.055 Octanol/air (Koa) model: 7.13 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.665 Mackay model : 0.815 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 191.5611 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.670 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.74 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.619E+005 Log Koc: 5.821 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 = 1.572 (BCF = 37.28) log Kow used: 2.95 (expkow database) Volatilization from Water: Henry LC: 4.15E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.599E+005 hours (1.083E+004 days) Half-Life from Model Lake : 2.836E+006 hours (1.181E+005 days) Removal In Wastewater Treatment: Total removal: 5.29 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.17 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 0.0201 1.34 1000 Water 13.6 1.44e+003 1000 Soil 86 2.88e+003 1000 Sediment 0.304 1.3e+004 0 Persistence Time: 1.94e+003 hr
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