Desoxypipradrol C18H21N structure – Flashcards
Flashcard maker : Thomas Owen
| Molecular Formula | C18H21N |
| Average mass | 251.366 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 366.3±11.0 °C at 760 mmHg |
| Flash Point | 181.3±14.7 °C |
| Molar Refractivity | 80.0±0.3 cm3 |
| Polarizability | 31.7±0.5 10-24cm3 |
| Surface Tension | 40.5±3.0 dyne/cm |
| Molar Volume | 244.6±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.0±0.1 g/cm3 |
| Boiling Point: | 366.3±11.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 61.3±3.0 kJ/mol |
| Flash Point: | 181.3±14.7 °C |
| Index of Refraction: | 1.568 |
| Molar Refractivity: | 80.0±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.46 |
| ACD/LogD (pH 5.5): | 1.65 |
| ACD/BCF (pH 5.5): | 1.94 |
| ACD/KOC (pH 5.5): | 7.43 |
| ACD/LogD (pH 7.4): | 2.24 |
| ACD/BCF (pH 7.4): | 7.50 |
| ACD/KOC (pH 7.4): | 28.76 |
| Polar Surface Area: | 12 Å2 |
| Polarizability: | 31.7±0.5 10-24cm3 |
| Surface Tension: | 40.5±3.0 dyne/cm |
| Molar Volume: | 244.6±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) = 4.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 368.76 (Adapted Stein & Brown method) Melting Pt (deg C): 124.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.83E-006 (Modified Grain method) Subcooled liquid VP: 4.71E-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): 38.83 log Kow used: 4.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.2536 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.48E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.114E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.43 (KowWin est) Log Kaw used: -5.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.648 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0926 Biowin2 (Non-Linear Model) : 0.9912 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6373 (weeks-months) Biowin4 (Primary Survey Model) : 3.4696 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1614 Biowin6 (MITI Non-Linear Model): 0.0609 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0265 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): 0.00628 Pa (4.71E-005 mm Hg) Log Koa (Koawin est ): 9.648 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000478 Octanol/air (Koa) model: 0.00109 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.017 Mackay model : 0.0368 Octanol/air (Koa) model: 0.0803 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.8570 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.098 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0269 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.509E+005 Log Koc: 5.399 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 = 2.713 (BCF = 516.2) log Kow used: 4.43 (estimated) Volatilization from Water: Henry LC: 1.48E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6274 hours (261.4 days) Half-Life from Model Lake : 6.857E+004 hours (2857 days) Removal In Wastewater Treatment: Total removal: 52.30 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.80 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 0.0806 2.2 1000 Water 15.2 900 1000 Soil 75 1.8e+003 1000 Sediment 9.71 8.1e+003 0 Persistence Time: 1.2e+003 hr
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