diphenhydramine C17H21NO structure – Flashcards
Flashcard maker : Jonathan Walsh
Contents
| Molecular Formula | C17H21NO |
| Average mass | 255.355 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 343.7±27.0 °C at 760 mmHg |
| Flash Point | 101.5±26.0 °C |
| Molar Refractivity | 79.6±0.3 cm3 |
| Polarizability | 31.5±0.5 10-24cm3 |
| Surface Tension | 38.7±3.0 dyne/cm |
| Molar Volume | 249.2±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.0±0.1 g/cm3 |
| Boiling Point: | 343.7±27.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 58.8±3.0 kJ/mol |
| Flash Point: | 101.5±26.0 °C |
| Index of Refraction: | 1.551 |
| Molar Refractivity: | 79.6±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 6 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.66 |
| ACD/LogD (pH 5.5): | 0.83 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 3.33 |
| ACD/LogD (pH 7.4): | 2.34 |
| ACD/BCF (pH 7.4): | 16.53 |
| ACD/KOC (pH 7.4): | 105.86 |
| Polar Surface Area: | 12 Å2 |
| Polarizability: | 31.5±0.5 10-24cm3 |
| Surface Tension: | 38.7±3.0 dyne/cm |
| Molar Volume: | 249.2±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) = 3.11 Log Kow (Exper. database match) = 3.27 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 345.01 (Adapted Stein & Brown method) Melting Pt (deg C): 94.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.8E-006 (Modified Grain method) MP (exp database): 168 deg C BP (exp database): 150-165 @ 2 mm Hg deg C Subcooled liquid VP: 0.000173 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): 362.7 log Kow used: 3.27 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 3060 mg/L (37 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 162.8 mg/L Wat Sol (Exper. database match) = 3060.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.70E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.373E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.27 (exp database) Log Kaw used: -6.820 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.090 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3295 Biowin2 (Non-Linear Model) : 0.0647 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4154 (weeks-months) Biowin4 (Primary Survey Model) : 3.1914 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0412 Biowin6 (MITI Non-Linear Model): 0.0313 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0880 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): 0.0231 Pa (0.000173 mm Hg) Log Koa (Koawin est ): 10.090 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00013 Octanol/air (Koa) model: 0.00302 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00468 Mackay model : 0.0103 Octanol/air (Koa) model: 0.195 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 127.0250 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.010 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00749 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8242 Log Koc: 3.916 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 = 1.818 (BCF = 65.75) log Kow used: 3.27 (expkow database) Volatilization from Water: Henry LC: 3.7E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.529E+005 hours (1.054E+004 days) Half-Life from Model Lake : 2.759E+006 hours (1.149E+005 days) Removal In Wastewater Treatment: Total removal: 8.76 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.62 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 0.0217 2.02 1000 Water 13.6 900 1000 Soil 85.8 1.8e+003 1000 Sediment 0.575 8.1e+003 0 Persistence Time: 1.54e+003 hr
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