Try beta.chemspider
- 2 of 2 defined stereocentres
[cis-5-{[4,6-Bis(1-aziridinyl)-1,3,5-triazin-2-yl]amino}-2-(2-furyl)-1,3-dioxan-5-yl]methanol
c1coc(c1)[C@H]2OC[C@](CO2)(Nc3nc(nc(n3)N4CC4)N5CC5)CO
InChI=1S/C16H20N6O4/c23-8-16(9-25-12(26-10-16)11-2-1-7-24-11)20-13-17-14(21-3-4-21)19-15(18-13)22-5-6-22/h1-2,7,12,23H,3-6,8-10H2,(H,17,18,19,20)/t12-,16+
PNUBYEKZUBFUQS-DRQUAOQDSA-N
CSID:10419590, http://www.chemspider.com/Chemical-Structure.10419590.html (accessed 10:03, Apr 26, 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) = 2.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.34 (Adapted Stein & Brown method) Melting Pt (deg C): 212.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2E-012 (Modified Grain method) Subcooled liquid VP: 1.96E-010 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): 104.9 log Kow used: 2.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 282.32 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aziridines Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.57E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.041E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.00 (KowWin est) Log Kaw used: -16.979 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.979 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7787 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4429 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5424 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1561 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3330 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): 2.61E-008 Pa (1.96E-010 mm Hg) Log Koa (Koawin est ): 18.979 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 115 Octanol/air (Koa) model: 2.34E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.8761 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.045 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 15.93 Log Koc: 1.202 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 = -0.130 (BCF = 0.7418) log Kow used: 2.00 (estimated) Volatilization from Water: Henry LC: 2.57E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.325E+015 hours (1.802E+014 days) Half-Life from Model Lake : 4.718E+016 hours (1.966E+015 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.15 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 7.37e-009 2.09 1000 Water 23.4 4.32e+003 1000 Soil 76.6 8.64e+003 1000 Sediment 0.0948 3.89e+004 0 Persistence Time: 3.01e+003 hr
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