methyl phosphate dianion CH3O4P structure – Flashcards
Flashcard maker : Jamie Hutchinson
Molecular Formula | CH3O4P |
Average mass | 110.007 Da |
Density | |
Boiling Point | 250.1±23.0 °C at 760 mmHg |
Flash Point | 105.0±22.6 °C |
Molar Refractivity | |
Polarizability | |
Surface Tension | |
Molar Volume |
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Density: | |
Boiling Point: | 250.1±23.0 °C at 760 mmHg |
Vapour Pressure: | 0.0±1.1 mmHg at 25°C |
Enthalpy of Vaporization: | 53.7±6.0 kJ/mol |
Flash Point: | 105.0±22.6 °C |
Index of Refraction: | |
Molar Refractivity: | |
#H bond acceptors: | 4 |
#H bond donors: | 2 |
#Freely Rotating Bonds: | 1 |
#Rule of 5 Violations: | 0 |
ACD/LogP: | -1.59 |
ACD/LogD (pH 5.5): | -4.71 |
ACD/BCF (pH 5.5): | 1.00 |
ACD/KOC (pH 5.5): | 1.00 |
ACD/LogD (pH 7.4): | -5.67 |
ACD/BCF (pH 7.4): | 1.00 |
ACD/KOC (pH 7.4): | 1.00 |
Polar Surface Area: | 82 Å2 |
Polarizability: | |
Surface Tension: | |
Molar Volume: |
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 266.20 (Adapted Stein & Brown method) Melting Pt (deg C): 23.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00067 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4.359e+005 log Kow used: -0.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.43E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.266E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.71 (KowWin est) Log Kaw used: -10.003 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.293 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6942 Biowin2 (Non-Linear Model) : 0.8050 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9516 (weeks ) Biowin4 (Primary Survey Model) : 3.6861 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3793 Biowin6 (MITI Non-Linear Model): 0.3343 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7565 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): 0.0909 Pa (0.000682 mm Hg) Log Koa (Koawin est ): 9.293 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.3E-005 Octanol/air (Koa) model: 0.000482 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00119 Mackay model : 0.00263 Octanol/air (Koa) model: 0.0371 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.0680 E-12 cm3/molecule-sec Half-Life = 3.486 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 41.836 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00191 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.937 Log Koc: 0.287 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: -0.71 (estimated) Volatilization from Water: Henry LC: 2.43E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.55E+008 hours (1.063E+007 days) Half-Life from Model Lake : 2.782E+009 hours (1.159E+008 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 5.73e-005 83.7 1000 Water 38.9 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 580 hr
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