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- Double-bond stereo
N~4~-{7-Chloro-2-[(E)-2-(5-nitro-2-furyl)vinyl]-4-quinazolinyl}-N~1~,N~1~-diethyl-1,4-pentanediamine
CCN(CC)CCCC(C)Nc1c2ccc(cc2nc(n1)/C=C/c3ccc(o3)[N+](=O)[O-])Cl
InChI=1S/C23H28ClN5O3/c1-4-28(5-2)14-6-7-16(3)25-23-19-11-8-17(24)15-20(19)26-21(27-23)12-9-18-10-13-22(32-18)29(30)31/h8-13,15-16H,4-7,14H2,1-3H3,(H,25,26,27)/b12-9+
QVACEKKZQPICRE-FMIVXFBMSA-N
CSID:4950438, http://www.chemspider.com/Chemical-Structure.4950438.html (accessed 22:12, Apr 25, 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) = 6.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 563.83 (Adapted Stein & Brown method) Melting Pt (deg C): 242.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.84E-012 (Modified Grain method) Subcooled liquid VP: 6.41E-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): 0.02803 log Kow used: 6.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4924 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.02E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.105E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.20 (KowWin est) Log Kaw used: -14.784 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.984 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3969 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4212 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5169 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8231 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0317 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): 8.55E-008 Pa (6.41E-010 mm Hg) Log Koa (Koawin est ): 20.984 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 35.1 Octanol/air (Koa) model: 2.37E+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 = 185.8365 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 193.4366 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.691 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.664 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! 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 : 5.155E+006 Log Koc: 6.712 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 = 4.073 (BCF = 1.182e+004) log Kow used: 6.20 (estimated) Volatilization from Water: Henry LC: 4.02E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.117E+013 hours (1.299E+012 days) Half-Life from Model Lake : 3.4E+014 hours (1.417E+013 days) Removal In Wastewater Treatment: Total removal: 92.84 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.07 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 9.06e-008 0.846 1000 Water 0.999 4.32e+003 1000 Soil 58.1 8.64e+003 1000 Sediment 40.9 3.89e+004 0 Persistence Time: 1.36e+004 hr
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