UNII:0514MAW53A C15H24NO4PS structure – Flashcards
Flashcard maker : Ben Powell
Contents
| Molecular Formula | C15H24NO4PS |
| Average mass | 345.394 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 411.5±47.0 °C at 760 mmHg |
| Flash Point | 202.7±29.3 °C |
| Molar Refractivity | 91.9±0.3 cm3 |
| Polarizability | 36.4±0.5 10-24cm3 |
| Surface Tension | 42.9±3.0 dyne/cm |
| Molar Volume | 298.3±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | 411.5±47.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 66.4±3.0 kJ/mol |
| Flash Point: | 202.7±29.3 °C |
| Index of Refraction: | 1.528 |
| Molar Refractivity: | 91.9±0.3 cm3 |
| #H bond acceptors: | 5 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 9 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.12 |
| ACD/LogD (pH 5.5): | 4.18 |
| ACD/BCF (pH 5.5): | 892.98 |
| ACD/KOC (pH 5.5): | 4506.23 |
| ACD/LogD (pH 7.4): | 4.18 |
| ACD/BCF (pH 7.4): | 892.98 |
| ACD/KOC (pH 7.4): | 4506.23 |
| Polar Surface Area: | 99 Å2 |
| Polarizability: | 36.4±0.5 10-24cm3 |
| Surface Tension: | 42.9±3.0 dyne/cm |
| Molar Volume: | 298.3±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) = 4.65 Log Kow (Exper. database match) = 4.12 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.75 (Adapted Stein & Brown method) Melting Pt (deg C): 59.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-005 (Modified Grain method) MP (exp database): -12 deg C BP (exp database): 120 @ 0.01 mm Hg deg C VP (exp database): 3.00E-06 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.001 log Kow used: 4.12 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 22.1 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.6085 mg/L Wat Sol (Exper. database match) = 22.10 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Nearest analog analysis: pesticides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.58E-008 atm-m3/mole Group Method: Incomplete Exper Database: 6.17E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.385E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.12 (exp database) Log Kaw used: -5.598 (exp database) Log Koa (KOAWIN v1.10 estimate): 9.718 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7573 Biowin2 (Non-Linear Model) : 0.8988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5761 (weeks-months) Biowin4 (Primary Survey Model) : 3.5784 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0113 Biowin6 (MITI Non-Linear Model): 0.0149 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0774 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): 0.0004 Pa (3E-006 mm Hg) Log Koa (Koawin est ): 9.718 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0075 Octanol/air (Koa) model: 0.00128 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.213 Mackay model : 0.375 Octanol/air (Koa) model: 0.093 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 275.4240 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.961 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.294 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2444 Log Koc: 3.388 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.838E-002 L/mol-sec Kb Half-Life at pH 8: 282.672 days Kb Half-Life at pH 7: 7.739 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.472 (BCF = 296.8) log Kow used: 4.12 (expkow database) Volatilization from Water: Henry LC: 6.17E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.764E+004 hours (734.9 days) Half-Life from Model Lake : 1.926E+005 hours (8024 days) Removal In Wastewater Treatment: Total removal: 35.83 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.46 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 0.0366 0.932 1000 Water 16.3 900 1000 Soil 78.6 1.8e+003 1000 Sediment 5.09 8.1e+003 0 Persistence Time: 1.15e+003 hr
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