Try beta.chemspider
- Double-bond stereo
(2Z)-7-{[4-(2-Hydroxyethyl)piperazin-1-ium-1-yl]methyl}-3-oxo-2-(2,4,5-trimethoxybenzylidene)-2,3-dihydro-1-benzofuran-6-olate
COc1cc(c(cc1OC)OC)/C=C\2/C(=O)c3ccc(c(c3O2)C[NH+]4CCN(CC4)CCO)[O-]
InChI=1S/C25H30N2O7/c1-31-20-14-22(33-3)21(32-2)12-16(20)13-23-24(30)17-4-5-19(29)18(25(17)34-23)15-27-8-6-26(7-9-27)10-11-28/h4-5,12-14,28-29H,6-11,15H2,1-3H3/b23-13-
BFUGOXWPPVJJDV-QRVIBDJDSA-N
CSID:21347375, http://www.chemspider.com/Chemical-Structure.21347375.html (accessed 19:07, May 21, 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) = 1.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 625.94 (Adapted Stein & Brown method) Melting Pt (deg C): 271.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.32E-017 (Modified Grain method) Subcooled liquid VP: 2.22E-014 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): 4744 log Kow used: 1.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12262 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 : 4.25E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.638E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.12 (KowWin est) Log Kaw used: -23.760 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.880 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9220 Biowin2 (Non-Linear Model) : 0.9204 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6112 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0483 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4290 Biowin6 (MITI Non-Linear Model): 0.0535 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9093 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): 2.96E-012 Pa (2.22E-014 mm Hg) Log Koa (Koawin est ): 24.880 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.01E+006 Octanol/air (Koa) model: 1.86E+012 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 = 431.3110 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.855 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.876E+004 Log Koc: 4.588 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 = -1.329 (BCF = 0.04689) log Kow used: 1.12 (estimated) Volatilization from Water: Henry LC: 4.25E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.988E+022 hours (1.245E+021 days) Half-Life from Model Lake : 3.26E+023 hours (1.358E+022 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 2.52e-011 0.485 1000 Water 45.4 4.32e+003 1000 Soil 54.5 8.64e+003 1000 Sediment 0.101 3.89e+004 0 Persistence Time: 1.75e+003 hr
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