N-oleoylsarcosine C21H39NO3 structure – Flashcards
Flashcard maker : Deloris Connelly
| Molecular Formula | C21H39NO3 |
| Average mass | 353.539 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 499.4±38.0 °C at 760 mmHg |
| Flash Point | 255.9±26.8 °C |
| Molar Refractivity | 104.7±0.3 cm3 |
| Polarizability | 41.5±0.5 10-24cm3 |
| Surface Tension | 37.0±3.0 dyne/cm |
| Molar Volume | 367.8±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- 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: | 499.4±38.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±2.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 84.1±6.0 kJ/mol |
| Flash Point: | 255.9±26.8 °C |
| Index of Refraction: | 1.481 |
| Molar Refractivity: | 104.7±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 17 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 7.00 |
| ACD/LogD (pH 5.5): | 4.46 |
| ACD/BCF (pH 5.5): | 405.55 |
| ACD/KOC (pH 5.5): | 570.43 |
| ACD/LogD (pH 7.4): | 3.13 |
| ACD/BCF (pH 7.4): | 19.17 |
| ACD/KOC (pH 7.4): | 26.97 |
| Polar Surface Area: | 58 Å2 |
| Polarizability: | 41.5±0.5 10-24cm3 |
| Surface Tension: | 37.0±3.0 dyne/cm |
| Molar Volume: | 367.8±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) = 6.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 476.15 (Adapted Stein & Brown method) Melting Pt (deg C): 196.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.73E-009 (Modified Grain method) Subcooled liquid VP: 1.09E-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): 0.008645 log Kow used: 6.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.18755 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.55E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.309E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.83 (KowWin est) Log Kaw used: -7.572 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.402 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9705 Biowin2 (Non-Linear Model) : 0.9595 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0266 (weeks ) Biowin4 (Primary Survey Model) : 4.1977 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7226 Biowin6 (MITI Non-Linear Model): 0.7064 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2209 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.45E-005 Pa (1.09E-007 mm Hg) Log Koa (Koawin est ): 14.402 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.206 Octanol/air (Koa) model: 61.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.882 Mackay model : 0.943 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.0228 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 104.6228 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.323 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.227 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.912 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.709E+004 Log Koc: 4.233 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 = 1.750 (BCF = 56.23) log Kow used: 6.83 (estimated) Volatilization from Water: Henry LC: 6.55E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.681E+006 hours (7.003E+004 days) Half-Life from Model Lake : 1.834E+007 hours (7.64E+005 days) Removal In Wastewater Treatment: Total removal: 93.75 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.98 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 0.0266 1.18 1000 Water 4.09 360 1000 Soil 35 720 1000 Sediment 60.9 3.24e+003 0 Persistence Time: 1.32e+003 hr
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