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N-Cyclohexyl-N'-(4-nitrophenyl)-6-(1-pyrrolidinyl)-1,3,5-triazine-2,4-diamine
c1cc(ccc1Nc2nc(nc(n2)N3CCCC3)NC4CCCCC4)[N+](=O)[O-]
InChI=1S/C19H25N7O2/c27-26(28)16-10-8-15(9-11-16)21-18-22-17(20-14-6-2-1-3-7-14)23-19(24-18)25-12-4-5-13-25/h8-11,14H,1-7,12-13H2,(H2,20,21,22,23,24)
WKITUBGDGDTMFC-UHFFFAOYSA-N
CSID:17318221, http://www.chemspider.com/Chemical-Structure.17318221.html (accessed 11:38, May 8, 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) = 4.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 687.45 (Adapted Stein & Brown method) Melting Pt (deg C): 300.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.03E-019 (Modified Grain method) Subcooled liquid VP: 2.39E-016 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): 0.9284 log Kow used: 4.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.041297 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.59E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.106E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.23 (KowWin est) Log Kaw used: -21.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.417 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0987 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5790 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7308 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5014 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7328 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): 3.19E-014 Pa (2.39E-016 mm Hg) Log Koa (Koawin est ): 25.417 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.41E+007 Octanol/air (Koa) model: 6.41E+012 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 = 81.8377 E-12 cm3/molecule-sec Half-Life = 0.131 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.568 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.96E+005 Log Koc: 5.292 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 = 2.239 (BCF = 173.3) log Kow used: 4.23 (estimated) Volatilization from Water: Henry LC: 1.59E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.22E+019 hours (3.008E+018 days) Half-Life from Model Lake : 7.876E+020 hours (3.282E+019 days) Removal In Wastewater Treatment: Total removal: 41.52 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.11 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 2.2e-007 3.14 1000 Water 3.83 4.32e+003 1000 Soil 93.2 8.64e+003 1000 Sediment 2.99 3.89e+004 0 Persistence Time: 8.31e+003 hr
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