2-(Diethylamino)-2-oxido-1,3,2-oxazaphosphinan-4-yl hydroperoxide
CCN(CC)P1(=O)NC(CCO1)OO
InChI=1S/C7H17N2O4P/c1-3-9(4-2)14(11)8-7(13-10)5-6-12-14/h7,10H,3-6H2,1-2H3,(H,8,11)
GJXPHQZOVOSUNQ-UHFFFAOYSA-N
CSID:112855, http://www.chemspider.com/Chemical-Structure.112855.html (accessed 11:37, Mar 28, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 342.28 (Adapted Stein & Brown method) Melting Pt (deg C): 80.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.93E-005 (Modified Grain method) Subcooled liquid VP: 0.000201 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): 6.07e+004 log Kow used: -0.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1981e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Peroxy Acids Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.02E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.882E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.31 (KowWin est) Log Kaw used: -11.083 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.773 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6408 Biowin2 (Non-Linear Model) : 0.4564 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7037 (weeks-months) Biowin4 (Primary Survey Model) : 3.5243 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1967 Biowin6 (MITI Non-Linear Model): 0.0627 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5283 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): 0.0268 Pa (0.000201 mm Hg) Log Koa (Koawin est ): 10.773 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000112 Octanol/air (Koa) model: 0.0146 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00403 Mackay model : 0.00888 Octanol/air (Koa) model: 0.538 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.8625 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.036 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00645 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 292.3 Log Koc: 2.466 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: -0.31 (estimated) Volatilization from Water: Henry LC: 2.02E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.34E+009 hours (1.808E+008 days) Half-Life from Model Lake : 4.734E+010 hours (1.973E+009 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 2.83e-006 2.07 1000 Water 46.1 900 1000 Soil 53.8 1.8e+003 1000 Sediment 0.0889 8.1e+003 0 Persistence Time: 977 hr
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