DavePhos C26H36NP structure – Flashcards
Flashcard maker : Claire Scott
Contents
| Molecular Formula | C26H36NP |
| Average mass | 393.544 Da |
| Density | |
| Boiling Point | 539.6±43.0 °C at 760 mmHg |
| Flash Point | 280.1±28.2 °C |
| Molar Refractivity | |
| Polarizability | |
| Surface Tension | |
| Molar Volume |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | |
| Boiling Point: | 539.6±43.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 81.7±3.0 kJ/mol |
| Flash Point: | 280.1±28.2 °C |
| Index of Refraction: | |
| Molar Refractivity: | |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 8.56 |
| ACD/LogD (pH 5.5): | 7.04 |
| ACD/BCF (pH 5.5): | 123169.78 |
| ACD/KOC (pH 5.5): | 140952.92 |
| ACD/LogD (pH 7.4): | 7.17 |
| ACD/BCF (pH 7.4): | 164556.41 |
| ACD/KOC (pH 7.4): | 188314.91 |
| Polar Surface Area: | 17 Å2 |
| Polarizability: | |
| Surface Tension: | |
| Molar Volume: |
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 9.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.67 (Adapted Stein & Brown method) Melting Pt (deg C): 197.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.14E-010 (Modified Grain method) Subcooled liquid VP: 5.3E-008 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): 6.046e-005 log Kow used: 9.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0018384 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.972E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.07 (KowWin est) Log Kaw used: -5.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.315 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3549 Biowin2 (Non-Linear Model) : 0.0081 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0747 (months ) Biowin4 (Primary Survey Model) : 2.9919 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2548 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2826 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): 7.07E-006 Pa (5.3E-008 mm Hg) Log Koa (Koawin est ): 14.315 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.425 Octanol/air (Koa) model: 50.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.939 Mackay model : 0.971 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 222.5301 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.577 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.151E+006 Log Koc: 6.911 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 = 1.976 (BCF = 94.69) log Kow used: 9.07 (estimated) Volatilization from Water: Henry LC: 1.39E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8358 hours (348.3 days) Half-Life from Model Lake : 9.135E+004 hours (3806 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.011 1.15 1000 Water 1.38 1.44e+003 1000 Soil 30.4 2.88e+003 1000 Sediment 68.2 1.3e+004 0 Persistence Time: 4.75e+003 hr
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