Procaine C13H20N2O2 structure – Flashcards
Flashcard maker : Ethan Carter
Contents
| Molecular Formula | C13H20N2O2 |
| Average mass | 236.310 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 373.6±22.0 °C at 760 mmHg |
| Flash Point | 179.8±22.3 °C |
| Molar Refractivity | 69.1±0.3 cm3 |
| Polarizability | 27.4±0.5 10-24cm3 |
| Surface Tension | 43.2±3.0 dyne/cm |
| Molar Volume | 219.4±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: | 1.1±0.1 g/cm3 |
| Boiling Point: | 373.6±22.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 62.1±3.0 kJ/mol |
| Flash Point: | 179.8±22.3 °C |
| Index of Refraction: | 1.543 |
| Molar Refractivity: | 69.1±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 7 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.36 |
| ACD/LogD (pH 5.5): | -0.88 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | 0.29 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 4.97 |
| Polar Surface Area: | 56 Å2 |
| Polarizability: | 27.4±0.5 10-24cm3 |
| Surface Tension: | 43.2±3.0 dyne/cm |
| Molar Volume: | 219.4±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) = 1.99 Log Kow (Exper. database match) = 2.14 Exper. Ref: Avdeef,A (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 347.75 (Adapted Stein & Brown method) Melting Pt (deg C): 112.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.9E-005 (Modified Grain method) MP (exp database): 61 deg C Subcooled liquid VP: 0.000149 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): 4261 log Kow used: 2.14 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 9450 mg/L (30 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2789.8 mg/L Wat Sol (Exper. database match) = 9450.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.42E-011 atm-m3/mole Group Method: 5.23E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.035E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.14 (exp database) Log Kaw used: -9.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.376 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3702 Biowin2 (Non-Linear Model) : 0.4019 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4274 (weeks-months) Biowin4 (Primary Survey Model) : 3.3394 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3417 Biowin6 (MITI Non-Linear Model): 0.1572 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7816 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): 0.0199 Pa (0.000149 mm Hg) Log Koa (Koawin est ): 11.376 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000151 Octanol/air (Koa) model: 0.0583 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00542 Mackay model : 0.0119 Octanol/air (Koa) model: 0.824 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.0276 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.980 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00868 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 322.2 Log Koc: 2.508 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.179E-003 L/mol-sec Kb Half-Life at pH 8: 6.909 years Kb Half-Life at pH 7: 69.086 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.948 (BCF = 8.867) log Kow used: 2.14 (expkow database) Volatilization from Water: Henry LC: 5.23E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.721E+008 hours (7.171E+006 days) Half-Life from Model Lake : 1.877E+009 hours (7.822E+007 days) Removal In Wastewater Treatment: Total removal: 2.40 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.30 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 4.79e-005 1.96 1000 Water 20.6 900 1000 Soil 79.3 1.8e+003 1000 Sediment 0.0951 8.1e+003 0 Persistence Time: 1.49e+003 hr
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