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- Double-bond stereo
(2Z)-7-[(Dipropylamino)methyl]-6-hydroxy-2-(4-pyridinylmethylene)-1-benzofuran-3(2H)-one
CCCN(CCC)Cc1c(ccc2c1O/C(=C\c3ccncc3)/C2=O)O
InChI=1S/C21H24N2O3/c1-3-11-23(12-4-2)14-17-18(24)6-5-16-20(25)19(26-21(16)17)13-15-7-9-22-10-8-15/h5-10,13,24H,3-4,11-12,14H2,1-2H3/b19-13-
YEPWEFSEATYNDX-UYRXBGFRSA-N
CSID:1427690, http://www.chemspider.com/Chemical-Structure.1427690.html (accessed 22:56, 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) = 3.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.59 (Adapted Stein & Brown method) Melting Pt (deg C): 209.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.33E-011 (Modified Grain method) Subcooled liquid VP: 5.69E-009 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): 212.6 log Kow used: 3.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1713 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.92E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.381E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.56 (KowWin est) Log Kaw used: -14.616 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.176 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4745 Biowin2 (Non-Linear Model) : 0.0410 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9271 (months ) Biowin4 (Primary Survey Model) : 3.1271 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1208 Biowin6 (MITI Non-Linear Model): 0.0194 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4395 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): 7.59E-007 Pa (5.69E-009 mm Hg) Log Koa (Koawin est ): 18.176 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.95 Octanol/air (Koa) model: 3.68E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 329.2415 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.390 Min Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.197E+005 Log Koc: 5.078 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 = 1.199 (BCF = 15.81) log Kow used: 3.56 (estimated) Volatilization from Water: Henry LC: 5.92E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.857E+013 hours (7.736E+011 days) Half-Life from Model Lake : 2.025E+014 hours (8.439E+012 days) Removal In Wastewater Treatment: Total removal: 14.47 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.27 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 6.13e-008 0.601 1000 Water 9.09 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.911 1.3e+004 0 Persistence Time: 2.84e+003 hr
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