Try beta.chemspider
N,N'-Diallyl-6-{4-[bis(4-fluorophenyl)methyl]-1-piperazinyl}-1,3,5-triazine-2,4-diamine
C=CCNc1nc(nc(n1)N2CCN(CC2)C(c3ccc(cc3)F)c4ccc(cc4)F)NCC=C
InChI=1S/C26H29F2N7/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33)
OBDOVFRMEYHSQB-UHFFFAOYSA-N
CSID:31235, http://www.chemspider.com/Chemical-Structure.31235.html (accessed 10:01, 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) = 6.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 563.71 (Adapted Stein & Brown method) Melting Pt (deg C): 242.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.86E-012 (Modified Grain method) Subcooled liquid VP: 6.46E-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): 0.01501 log Kow used: 6.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00024318 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.82E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.197E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.83 (KowWin est) Log Kaw used: -14.128 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.958 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.9683 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.3046 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3354 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7712 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.5471 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): 8.61E-008 Pa (6.46E-010 mm Hg) Log Koa (Koawin est ): 20.958 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 34.8 Octanol/air (Koa) model: 2.23E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.2884 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.631 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.400000 E-17 cm3/molecule-sec Half-Life = 0.477 Days (at 7E11 mol/cm3) Half-Life = 11.460 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.994E+007 Log Koc: 7.300 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 = 4.237 (BCF = 1.724e+004) log Kow used: 6.83 (estimated) Volatilization from Water: Henry LC: 1.82E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.03E+012 hours (2.929E+011 days) Half-Life from Model Lake : 7.669E+013 hours (3.195E+012 days) Removal In Wastewater Treatment: Total removal: 93.75 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.98 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 3.79e-007 1.14 1000 Water 0.693 4.32e+003 1000 Soil 54 8.64e+003 1000 Sediment 45.3 3.89e+004 0 Persistence Time: 1.46e+004 hr
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