TCEP C6H12Cl3O4P structure – Flashcards
Flashcard maker : Richard Lattimore
Contents
| Molecular Formula | C6H12Cl3O4P |
| Average mass | 285.490 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 347.4±0.0 °C at 760 mmHg |
| Flash Point | 232.2±0.0 °C |
| Molar Refractivity | 56.5±0.3 cm3 |
| Polarizability | 22.4±0.5 10-24cm3 |
| Surface Tension | 40.6±3.0 dyne/cm |
| Molar Volume | 205.0±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: | 1.4±0.1 g/cm3 |
| Boiling Point: | 347.4±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 56.8±3.0 kJ/mol |
| Flash Point: | 232.2±0.0 °C |
| Index of Refraction: | 1.463 |
| Molar Refractivity: | 56.5±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 9 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.48 |
| ACD/LogD (pH 5.5): | 1.42 |
| ACD/BCF (pH 5.5): | 7.05 |
| ACD/KOC (pH 5.5): | 140.88 |
| ACD/LogD (pH 7.4): | 1.42 |
| ACD/BCF (pH 7.4): | 7.05 |
| ACD/KOC (pH 7.4): | 140.88 |
| Polar Surface Area: | 55 Å2 |
| Polarizability: | 22.4±0.5 10-24cm3 |
| Surface Tension: | 40.6±3.0 dyne/cm |
| Molar Volume: | 205.0±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) = 1.63 Log Kow (Exper. database match) = 1.44 Exper. Ref: Chem Inspect Test Inst (1992) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 351.67 (Adapted Stein & Brown method) Melting Pt (deg C): 82.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000391 (Modified Grain method) MP (exp database): -35 deg C BP (exp database): 330 deg C VP (exp database): 6.13E-02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 877.9 log Kow used: 1.44 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 7000 mg/L ( deg C) Exper. Ref: MUIR,DCG (1984) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5596.7 mg/L Wat Sol (Exper. database match) = 7000.00 Exper. Ref: MUIR,DCG (1984) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.55E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.673E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.44 (exp database) Log Kaw used: -5.982 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.422 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5914 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2025 (months ) Biowin4 (Primary Survey Model) : 3.5994 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3173 Biowin6 (MITI Non-Linear Model): 0.0193 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.4751 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): 8.17 Pa (0.0613 mm Hg) Log Koa (Koawin est ): 7.422 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.67E-007 Octanol/air (Koa) model: 6.49E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.33E-005 Mackay model : 2.94E-005 Octanol/air (Koa) model: 0.000519 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.9884 E-12 cm3/molecule-sec Half-Life = 0.486 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.837 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.13E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 300.9 Log Koc: 2.478 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 = -0.371 (BCF = 0.4254) log Kow used: 1.44 (expkow database) Volatilization from Water: Henry LC: 2.55E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.88E+004 hours (1617 days) Half-Life from Model Lake : 4.234E+005 hours (1.764E+004 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 0.176 11.7 1000 Water 38.2 1.44e+003 1000 Soil 61.5 2.88e+003 1000 Sediment 0.095 1.3e+004 0 Persistence Time: 1.2e+003 hr
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