2-Naphthyl bis(1-aziridinyl)phosphinate
c1ccc2cc(ccc2c1)OP(=O)(N3CC3)N4CC4
InChI=1S/C14H15N2O2P/c17-19(15-7-8-15,16-9-10-16)18-14-6-5-12-3-1-2-4-13(12)11-14/h1-6,11H,7-10H2
KSNDHUBIBSBIDN-UHFFFAOYSA-N
CSID:366704, http://www.chemspider.com/Chemical-Structure.366704.html (accessed 16:18, Apr 18, 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) = 2.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 403.96 (Adapted Stein & Brown method) Melting Pt (deg C): 86.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.7E-006 (Modified Grain method) Subcooled liquid VP: 6.66E-006 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): 163.3 log Kow used: 2.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1041.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aziridines Esters Esters (phosphate) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.757E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.37 (KowWin est) Log Kaw used: -10.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.544 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6170 Biowin2 (Non-Linear Model) : 0.2920 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5931 (weeks-months) Biowin4 (Primary Survey Model) : 3.4520 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0326 Biowin6 (MITI Non-Linear Model): 0.0265 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3120 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): 0.000888 Pa (6.66E-006 mm Hg) Log Koa (Koawin est ): 12.544 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00338 Octanol/air (Koa) model: 0.859 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.109 Mackay model : 0.213 Octanol/air (Koa) model: 0.986 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.8910 E-12 cm3/molecule-sec Half-Life = 0.202 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.427 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.161 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 147.8 Log Koc: 2.170 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 = 1.125 (BCF = 13.35) log Kow used: 2.37 (estimated) Volatilization from Water: Henry LC: 1.64E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.912E+008 hours (2.463E+007 days) Half-Life from Model Lake : 6.45E+009 hours (2.687E+008 days) Removal In Wastewater Treatment: Total removal: 2.78 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.68 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 1.58e-005 4.85 1000 Water 17.4 900 1000 Soil 82.4 1.8e+003 1000 Sediment 0.114 8.1e+003 0 Persistence Time: 1.6e+003 hr
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