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2-Chloro-1-{2-[(2-chloroethyl)amino]-2-oxido-1,3,2-oxazaphosphinan-3-yl}ethanone
O=P1(NCCCl)OCCCN1C(=O)CCl
InChI=1S/C7H13Cl2N2O3P/c8-2-3-10-15(13)11(7(12)6-9)4-1-5-14-15/h1-6H2,(H,10,13)
KJRISYCCYWZCOF-UHFFFAOYSA-N
CSID:9099029, http://www.chemspider.com/Chemical-Structure.9099029.html (accessed 01:11, Apr 27, 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) = 0.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 394.58 (Adapted Stein & Brown method) Melting Pt (deg C): 85.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.96E-006 (Modified Grain method) Subcooled liquid VP: 1.13E-005 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): 477.9 log Kow used: 0.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.202e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Haloacetamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.51E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.242E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.29 (KowWin est) Log Kaw used: -12.209 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.499 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6040 Biowin2 (Non-Linear Model) : 0.1288 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1907 (months ) Biowin4 (Primary Survey Model) : 3.4551 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2300 Biowin6 (MITI Non-Linear Model): 0.0217 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0432 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): 0.00151 Pa (1.13E-005 mm Hg) Log Koa (Koawin est ): 12.499 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00199 Octanol/air (Koa) model: 0.774 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0671 Mackay model : 0.137 Octanol/air (Koa) model: 0.984 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.5038 E-12 cm3/molecule-sec Half-Life = 0.221 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.646 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.102 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 525.3 Log Koc: 2.720 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: 0.29 (estimated) Volatilization from Water: Henry LC: 1.51E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.431E+010 hours (2.679E+009 days) Half-Life from Model Lake : 7.015E+011 hours (2.923E+010 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 1.86e-007 5.29 1000 Water 48.1 1.44e+003 1000 Soil 51.8 2.88e+003 1000 Sediment 0.0953 1.3e+004 0 Persistence Time: 1.19e+003 hr
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