- Double-bond stereo
4-({4-({4-[(E)-2-Cyanovinyl]-2,6-dimethylphenyl}amino)-5-[(2-furylmethyl)amino]-2-pyrimidinyl}amino)benzonitrile
N#Cc1ccc(cc1)Nc2ncc(c(n2)Nc3c(cc(\C=C\C#N)cc3C)C)NCc4occc4
InChI=1S/C27H23N7O/c1-18-13-21(5-3-11-28)14-19(2)25(18)33-26-24(30-16-23-6-4-12-35-23)17-31-27(34-26)32-22-9-7-20(15-29)8-10-22/h3-10,12-14,17,30H,16H2,1-2H3,(H2,31,32,33,34)/b5-3+
KHFBWIGBPXNSMC-HWKANZROSA-N
CSID:9880009, http://www.chemspider.com/Chemical-Structure.9880009.html (accessed 17:08, Mar 28, 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) = 4.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 661.28 (Adapted Stein & Brown method) Melting Pt (deg C): 287.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.18E-015 (Modified Grain method) Subcooled liquid VP: 1.8E-012 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): 0.2206 log Kow used: 4.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16908 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.31E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.001E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.09 (KowWin est) Log Kaw used: -16.869 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.959 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5499 Biowin2 (Non-Linear Model) : 0.7643 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4599 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5893 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8689 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8496 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): 2.4E-010 Pa (1.8E-012 mm Hg) Log Koa (Koawin est ): 20.959 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.25E+004 Octanol/air (Koa) model: 2.23E+008 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 = 178.4702 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 179.6862 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.719 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.714 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.052500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.105000 E-17 cm3/molecule-sec [Trans-] Half-Life = 21.829 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 10.914 Days (at 7E11 mol/cm3) [Trans-isomer] 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 : 1.261E+007 Log Koc: 7.101 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 = 2.448 (BCF = 280.7) log Kow used: 4.09 (estimated) Volatilization from Water: Henry LC: 3.31E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.8E+015 hours (1.583E+014 days) Half-Life from Model Lake : 4.145E+016 hours (1.727E+015 days) Removal In Wastewater Treatment: Total removal: 34.34 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.98 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 5.71e-007 1.43 1000 Water 3.96 4.32e+003 1000 Soil 93.9 8.64e+003 1000 Sediment 2.15 3.89e+004 0 Persistence Time: 8.19e+003 hr
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