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1-Benzyl-3-hydroxy-3-{2-oxo-2-[4-(1H-pyrrol-1-yl)phenyl]ethyl}-1,3-dihydro-2H-indol-2-one
c1ccc(cc1)CN2c3ccccc3C(C2=O)(CC(=O)c4ccc(cc4)n5cccc5)O
InChI=1S/C27H22N2O3/c30-25(21-12-14-22(15-13-21)28-16-6-7-17-28)18-27(32)23-10-4-5-11-24(23)29(26(27)31)19-20-8-2-1-3-9-20/h1-17,32H,18-19H2
QVEYGDOMXAKNBG-UHFFFAOYSA-N
CSID:3056569, http://www.chemspider.com/Chemical-Structure.3056569.html (accessed 01:11, Apr 29, 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) = 3.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 619.05 (Adapted Stein & Brown method) Melting Pt (deg C): 268.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.83E-017 (Modified Grain method) Subcooled liquid VP: 3.67E-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): 1.435 log Kow used: 3.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.05 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.32E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.033E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.73 (KowWin est) Log Kaw used: -16.588 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.318 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7076 Biowin2 (Non-Linear Model) : 0.3371 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9987 (months ) Biowin4 (Primary Survey Model) : 3.2729 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0993 Biowin6 (MITI Non-Linear Model): 0.0055 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8434 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): 4.89E-012 Pa (3.67E-014 mm Hg) Log Koa (Koawin est ): 20.318 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.13E+005 Octanol/air (Koa) model: 5.11E+007 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 = 139.5300 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.920 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.613E+004 Log Koc: 4.417 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 = 1.335 (BCF = 21.65) log Kow used: 3.73 (estimated) Volatilization from Water: Henry LC: 6.32E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.904E+015 hours (7.934E+013 days) Half-Life from Model Lake : 2.077E+016 hours (8.655E+014 days) Removal In Wastewater Treatment: Total removal: 19.41 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.17 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 0.000135 1.84 1000 Water 8.85 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.36 1.3e+004 0 Persistence Time: 2.87e+003 hr
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