Bis[4-(dimethylamino)phenyl]methanol C17H22N2O structure – Flashcards
Flashcard maker : Michael Seabolt
Molecular Formula | C17H22N2O |
Average mass | 270.369 Da |
Density | 1.1±0.1 g/cm3 |
Boiling Point | 446.3±45.0 °C at 760 mmHg |
Flash Point | 228.7±27.4 °C |
Molar Refractivity | 85.7±0.3 cm3 |
Polarizability | 34.0±0.5 10-24cm3 |
Surface Tension | 47.4±3.0 dyne/cm |
Molar Volume | 243.1±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Density: | 1.1±0.1 g/cm3 |
Boiling Point: | 446.3±45.0 °C at 760 mmHg |
Vapour Pressure: | 0.0±1.1 mmHg at 25°C |
Enthalpy of Vaporization: | 74.2±3.0 kJ/mol |
Flash Point: | 228.7±27.4 °C |
Index of Refraction: | 1.623 |
Molar Refractivity: | 85.7±0.3 cm3 |
#H bond acceptors: | 3 |
#H bond donors: | 1 |
#Freely Rotating Bonds: | 4 |
#Rule of 5 Violations: | 0 |
ACD/LogP: | 2.96 |
ACD/LogD (pH 5.5): | 2.66 |
ACD/BCF (pH 5.5): | 54.15 |
ACD/KOC (pH 5.5): | 518.28 |
ACD/LogD (pH 7.4): | 2.89 |
ACD/BCF (pH 7.4): | 93.14 |
ACD/KOC (pH 7.4): | 891.40 |
Polar Surface Area: | 27 Å2 |
Polarizability: | 34.0±0.5 10-24cm3 |
Surface Tension: | 47.4±3.0 dyne/cm |
Molar Volume: | 243.1±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) = 3.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 383.92 (Adapted Stein & Brown method) Melting Pt (deg C): 132.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-007 (Modified Grain method) MP (exp database): 100-102 deg C Subcooled liquid VP: 5.46E-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): 43.86 log Kow used: 3.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 571.94 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.44E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.274E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.07 (KowWin est) Log Kaw used: -9.741 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.811 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3670 Biowin2 (Non-Linear Model) : 0.0154 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2520 (weeks-months) Biowin4 (Primary Survey Model) : 3.0111 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0431 Biowin6 (MITI Non-Linear Model): 0.0094 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2295 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): 7.28E-005 Pa (5.46E-007 mm Hg) Log Koa (Koawin est ): 12.811 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0412 Octanol/air (Koa) model: 1.59 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.598 Mackay model : 0.767 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 211.9892 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.605 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.683 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 748.6 Log Koc: 2.874 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 = 1.010 (BCF = 10.23) log Kow used: 3.07 (estimated) Volatilization from Water: Henry LC: 4.44E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.168E+008 hours (9.035E+006 days) Half-Life from Model Lake : 2.365E+009 hours (9.856E+007 days) Removal In Wastewater Treatment: Total removal: 6.33 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.20 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 5.98e-005 1.21 1000 Water 12.6 900 1000 Soil 87.1 1.8e+003 1000 Sediment 0.336 8.1e+003 0 Persistence Time: 1.79e+003 hr
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