Try beta.chemspider
- 2 of 2 defined stereocentres
4,6-Bis(1-aziridinyl)-N~2~,N~2~,N~4~,N~6~-tetramethyl-1,3,5,2lambda~5~,4lambda~5~,6lambda~5~-triazatriphosphinine-2,2,4,6-tetramine
CN[P@@]1(=N[P@](=NP(=N1)(NC)NC)(NC)N2CC2)N3CC3
InChI=1S/C8H24N9P3/c1-9-18(10-2)13-19(11-3,16-5-6-16)15-20(12-4,14-18)17-7-8-17/h9-12H,5-8H2,1-4H3/t19-,20-/m1/s1
AWFLVMILNQNDCC-WOJBJXKFSA-N
CSID:132451, http://www.chemspider.com/Chemical-Structure.132451.html (accessed 19:00, May 21, 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) = 0.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.92 (Adapted Stein & Brown method) Melting Pt (deg C): 185.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.76E-008 (Modified Grain method) Subcooled liquid VP: 8.25E-007 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): 2954 log Kow used: 0.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 645.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aziridines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.87E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.660E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.45 (KowWin est) Log Kaw used: -20.931 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.381 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5860 Biowin2 (Non-Linear Model) : 0.1408 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4494 (weeks-months) Biowin4 (Primary Survey Model) : 3.3583 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2166 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0377 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): 0.00011 Pa (8.25E-007 mm Hg) Log Koa (Koawin est ): 21.381 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0273 Octanol/air (Koa) model: 5.9E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.496 Mackay model : 0.686 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.9139 E-12 cm3/molecule-sec Half-Life = 0.597 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.165 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.591 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.256E+004 Log Koc: 4.721 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: 0.45 (estimated) Volatilization from Water: Henry LC: 2.87E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.757E+019 hours (1.566E+018 days) Half-Life from Model Lake : 4.099E+020 hours (1.708E+019 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 9.18e-016 14.3 1000 Water 44.6 900 1000 Soil 55.3 1.8e+003 1000 Sediment 0.088 8.1e+003 0 Persistence Time: 998 hr
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