Try beta.chemspider
4-(2,3-Dihydro-1,4-benzodioxin-6-ylcarbonyl)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-[3-(1H-imidazol-1-yl)propyl]-1,5-dihydro-2H-pyrrol-2-one
COc1cc(ccc1O)C2C(=C(C(=O)N2CCCn3ccnc3)O)C(=O)c4ccc5c(c4)OCCO5
InChI=1S/C26H25N3O7/c1-34-20-13-16(3-5-18(20)30)23-22(24(31)17-4-6-19-21(14-17)36-12-11-35-19)25(32)26(33)29(23)9-2-8-28-10-7-27-15-28/h3-7,10,13-15,23,30,32H,2,8-9,11-12H2,1H3
FAADNRNGFYGWIK-UHFFFAOYSA-N
CSID:12221199, http://www.chemspider.com/Chemical-Structure.12221199.html (accessed 10:27, May 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) = 1.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 751.88 (Adapted Stein & Brown method) Melting Pt (deg C): 330.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.74E-022 (Modified Grain method) Subcooled liquid VP: 1.93E-018 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): 44.68 log Kow used: 1.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 71.335 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Acrylamides Vinyl/Allyl Alcohols Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.26E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.756E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.47 (KowWin est) Log Kaw used: -22.034 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.504 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4008 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0783 (months ) Biowin4 (Primary Survey Model) : 3.7223 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5577 Biowin6 (MITI Non-Linear Model): 0.2044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4436 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): 2.57E-016 Pa (1.93E-018 mm Hg) Log Koa (Koawin est ): 23.504 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.17E+010 Octanol/air (Koa) model: 7.83E+010 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 = 144.0415 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.891 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 6863 Log Koc: 3.836 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 = -0.405 (BCF = 0.3939) log Kow used: 1.47 (estimated) Volatilization from Water: Henry LC: 2.26E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.743E+020 hours (2.393E+019 days) Half-Life from Model Lake : 6.265E+021 hours (2.611E+020 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 2.67e-005 1.66 1000 Water 35.3 1.44e+003 1000 Soil 64.6 2.88e+003 1000 Sediment 0.0891 1.3e+004 0 Persistence Time: 1.47e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight