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- Double-bond stereo
4-Chloro-N-{(1Z)-1-[5-(4-chlorophenyl)-2-furyl]-3-oxo-3-[(tetrahydro-2-furanylmethyl)amino]-1-propen-2-yl}benzamide
O=C(NCC1OCCC1)\C(=C\c3oc(c2ccc(Cl)cc2)cc3)NC(=O)c4ccc(Cl)cc4
InChI=1S/C25H22Cl2N2O4/c26-18-7-3-16(4-8-18)23-12-11-20(33-23)14-22(25(31)28-15-21-2-1-13-32-21)29-24(30)17-5-9-19(27)10-6-17/h3-12,14,21H,1-2,13,15H2,(H,28,31)(H,29,30)/b22-14-
UGXFAXISNDFUDR-HMAPJEAMSA-N
CSID:5290713, http://www.chemspider.com/Chemical-Structure.5290713.html (accessed 19:23, Jun 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 702.28 (Adapted Stein & Brown method) Melting Pt (deg C): 307.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-016 (Modified Grain method) Subcooled liquid VP: 1.45E-013 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): 0.0213 log Kow used: 5.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8158 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.62E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.028E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.41 (KowWin est) Log Kaw used: -14.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.589 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2246 Biowin2 (Non-Linear Model) : 0.0026 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5963 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2179 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2554 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6839 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): 1.93E-011 Pa (1.45E-013 mm Hg) Log Koa (Koawin est ): 19.589 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.55E+005 Octanol/air (Koa) model: 9.53E+006 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 = 104.3562 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.230 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs 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 : 3.92E+005 Log Koc: 5.593 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 = 3.466 (BCF = 2922) log Kow used: 5.41 (estimated) Volatilization from Water: Henry LC: 1.62E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.962E+012 hours (3.318E+011 days) Half-Life from Model Lake : 8.686E+013 hours (3.619E+012 days) Removal In Wastewater Treatment: Total removal: 87.04 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.30 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 0.0024 2.07 1000 Water 2.3 4.32e+003 1000 Soil 71.1 8.64e+003 1000 Sediment 26.6 3.89e+004 0 Persistence Time: 9.8e+003 hr
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