Try beta.chemspider
3-[4,6-Bis(1-aziridinyl)-1,3,5-triazin-2-yl]-1-phenyl-1H-indole
c1ccc(cc1)n2cc(c3c2cccc3)c4nc(nc(n4)N5CC5)N6CC6
InChI=1S/C21H18N6/c1-2-6-15(7-3-1)27-14-17(16-8-4-5-9-18(16)27)19-22-20(25-10-11-25)24-21(23-19)26-12-13-26/h1-9,14H,10-13H2
DZLJYJWLPAWDIO-UHFFFAOYSA-N
CSID:251927, http://www.chemspider.com/Chemical-Structure.251927.html (accessed 20:47, Jun 5, 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) = 5.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.04 (Adapted Stein & Brown method) Melting Pt (deg C): 230.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-011 (Modified Grain method) Subcooled liquid VP: 2.95E-009 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): 0.1979 log Kow used: 5.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.04119 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aziridines Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.66E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.312E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.23 (KowWin est) Log Kaw used: -12.403 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.633 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3059 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6825 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7078 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2340 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6080 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): 3.93E-007 Pa (2.95E-009 mm Hg) Log Koa (Koawin est ): 17.633 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.63 Octanol/air (Koa) model: 1.05E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 204.5297 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.628 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.059E+005 Log Koc: 5.704 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 = 3.009 (BCF = 1022) log Kow used: 5.23 (estimated) Volatilization from Water: Henry LC: 9.66E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.141E+011 hours (4.754E+009 days) Half-Life from Model Lake : 1.245E+012 hours (5.186E+010 days) Removal In Wastewater Treatment: Total removal: 83.77 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.05 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 5.96e-006 1.26 1000 Water 2.49 4.32e+003 1000 Soil 77.6 8.64e+003 1000 Sediment 19.9 3.89e+004 0 Persistence Time: 1.01e+004 hr
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