Triethylphosphate C6H15O4P structure – Flashcards
Flashcard maker : Joel Boykin
Contents
Molecular Formula | C6H15O4P |
Average mass | 182.155 Da |
Density | 1.1±0.1 g/cm3 |
Boiling Point | 219.3±8.0 °C at 760 mmHg |
Flash Point | 115.6±0.0 °C |
Molar Refractivity | 42.0±0.3 cm3 |
Polarizability | 16.6±0.5 10-24cm3 |
Surface Tension | 30.7±3.0 dyne/cm |
Molar Volume | 170.8±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- 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: | 219.3±8.0 °C at 760 mmHg |
Vapour Pressure: | 0.2±0.4 mmHg at 25°C |
Enthalpy of Vaporization: | 43.7±3.0 kJ/mol |
Flash Point: | 115.6±0.0 °C |
Index of Refraction: | 1.406 |
Molar Refractivity: | 42.0±0.3 cm3 |
#H bond acceptors: | 4 |
#H bond donors: | 0 |
#Freely Rotating Bonds: | 6 |
#Rule of 5 Violations: | 0 |
ACD/LogP: | 1.08 |
ACD/LogD (pH 5.5): | 1.01 |
ACD/BCF (pH 5.5): | 3.48 |
ACD/KOC (pH 5.5): | 84.99 |
ACD/LogD (pH 7.4): | 1.01 |
ACD/BCF (pH 7.4): | 3.48 |
ACD/KOC (pH 7.4): | 84.99 |
Polar Surface Area: | 55 Å2 |
Polarizability: | 16.6±0.5 10-24cm3 |
Surface Tension: | 30.7±3.0 dyne/cm |
Molar Volume: | 170.8±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) = 0.87 Log Kow (Exper. database match) = 0.80 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 233.27 (Adapted Stein & Brown method) Melting Pt (deg C): 3.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.165 (Mean VP of Antoine & Grain methods) MP (exp database): -56.4 deg C BP (exp database): 215.5 deg C VP (exp database): 3.93E-01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.115e+004 log Kow used: 0.80 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 5e+005 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1525e+005 mg/L Wat Sol (Exper. database match) = 500000.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.83E-007 atm-m3/mole Group Method: Incomplete Exper Database: 3.60E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.547E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.80 (exp database) Log Kaw used: -5.832 (exp database) Log Koa (KOAWIN v1.10 estimate): 6.632 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9748 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9504 (weeks ) Biowin4 (Primary Survey Model) : 4.0503 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4744 Biowin6 (MITI Non-Linear Model): 0.4364 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2023 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): 52.4 Pa (0.393 mm Hg) Log Koa (Koawin est ): 6.632 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.73E-008 Octanol/air (Koa) model: 1.05E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.07E-006 Mackay model : 4.58E-006 Octanol/air (Koa) model: 8.41E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.9428 E-12 cm3/molecule-sec Half-Life = 0.185 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.215 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.32E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 47.96 Log Koc: 1.681 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 = 0.500 (BCF = 3.162) log Kow used: 0.80 (expkow database) Volatilization from Water: Henry LC: 3.6E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2.195E+004 hours (914.6 days) Half-Life from Model Lake : 2.396E+005 hours (9983 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.352 4.64 1000 Water 41.2 360 1000 Soil 58.4 720 1000 Sediment 0.0798 3.24e+003 0 Persistence Time: 430 hr
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