1,3,3,5,5-Pentakis(1-aziridinyl)-1lambda~4~,2,4,6,3lambda~5~,5lambda~5~-thiatriazadiphosphinine 1-oxide
C1CN1P2(=NP(=NS(=N2)(=O)N3CC3)(N4CC4)N5CC5)N6CC6
InChI=1S/C10H20N8OP2S/c19-22(18-9-10-18)12-20(14-1-2-14,15-3-4-15)11-21(13-22,16-5-6-16)17-7-8-17/h1-10H2
IQMLWPPOVFMTOU-UHFFFAOYSA-N
CSID:65478, http://www.chemspider.com/Chemical-Structure.65478.html (accessed 09:42, 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) = -2.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.18 (Adapted Stein & Brown method) Melting Pt (deg C): 207.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.41E-010 (Modified Grain method) Subcooled liquid VP: 5.45E-008 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): 4.757e+005 log Kow used: -2.30 (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: Aziridines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.424E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5750 Biowin2 (Non-Linear Model) : 0.1056 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3985 (weeks-months) Biowin4 (Primary Survey Model) : 3.3250 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1685 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3641 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): 7.27E-006 Pa (5.45E-008 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.413 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.937 Mackay model : 0.971 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.1368 E-12 cm3/molecule-sec Half-Life = 0.409 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.911 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.389E+004 Log Koc: 4.143 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: -2.30 (estimated) Volatilization from Water: Henry LC: 6.42E-016 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.735E+012 hours (7.228E+010 days) Half-Life from Model Lake : 1.893E+013 hours (7.885E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 2.09e-007 9.82 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight