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N-(3,4-Dimethylphenyl)-6-[2-(2-methyl-3-phenyl-2-propen-1-ylidene)hydrazino]-N'-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
Cc1ccc(cc1C)Nc2nc(nc(n2)NN=CC(=Cc3ccccc3)C)Nc4ccc(cc4)[N+](=O)[O-]
InChI=1S/C27H26N8O2/c1-18(15-21-7-5-4-6-8-21)17-28-34-27-32-25(29-22-11-13-24(14-12-22)35(36)37)31-26(33-27)30-23-10-9-19(2)20(3)16-23/h4-17H,1-3H3,(H3,29,30,31,32,33,34)
RUAJYGLXLIIOSS-UHFFFAOYSA-N
CSID:3856232, http://www.chemspider.com/Chemical-Structure.3856232.html (accessed 22:05, Jun 15, 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) = 5.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 822.03 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-024 (Modified Grain method) Subcooled liquid VP: 9.39E-021 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): 0.02091 log Kow used: 5.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00070445 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.89E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.707E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.34 (KowWin est) Log Kaw used: -24.112 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 29.452 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2911 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4606 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7263 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8325 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2250 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): 1.25E-018 Pa (9.39E-021 mm Hg) Log Koa (Koawin est ): 29.452 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.4E+012 Octanol/air (Koa) model: 6.95E+016 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 = 289.2480 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.625 Min Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min 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 : 3.855E+008 Log Koc: 8.586 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 = 3.094 (BCF = 1242) log Kow used: 5.34 (estimated) Volatilization from Water: Henry LC: 1.89E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.896E+022 hours (2.873E+021 days) Half-Life from Model Lake : 7.523E+023 hours (3.135E+022 days) Removal In Wastewater Treatment: Total removal: 85.90 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.17 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 7.36e-006 0.23 1000 Water 2.28 4.32e+003 1000 Soil 74.8 8.64e+003 1000 Sediment 22.9 3.89e+004 0 Persistence Time: 1.05e+004 hr
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