Try beta.chemspider
1-(4-Chlorobenzyl)-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1,3-dihydro-2H-indol-2-one
CCc1ccc(cc1)C(=O)CC2(c3ccccc3N(C2=O)Cc4ccc(cc4)Cl)O
InChI=1S/C25H22ClNO3/c1-2-17-7-11-19(12-8-17)23(28)15-25(30)21-5-3-4-6-22(21)27(24(25)29)16-18-9-13-20(26)14-10-18/h3-14,30H,2,15-16H2,1H3
VYWBATGYGFJZME-UHFFFAOYSA-N
CSID:20203543, http://www.chemspider.com/Chemical-Structure.20203543.html (accessed 23:33, 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) = 4.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 579.06 (Adapted Stein & Brown method) Melting Pt (deg C): 249.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.42E-015 (Modified Grain method) Subcooled liquid VP: 6.69E-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): 0.1953 log Kow used: 4.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0299 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.846E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.77 (KowWin est) Log Kaw used: -11.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.109 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4529 Biowin2 (Non-Linear Model) : 0.0203 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7010 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0378 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1819 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1881 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): 8.92E-011 Pa (6.69E-013 mm Hg) Log Koa (Koawin est ): 16.109 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.36E+004 Octanol/air (Koa) model: 3.16E+003 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 = 28.7861 E-12 cm3/molecule-sec Half-Life = 0.372 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.459 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 6467 Log Koc: 3.811 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 = 2.131 (BCF = 135.2) log Kow used: 4.77 (estimated) Volatilization from Water: Henry LC: 1.12E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.071E+010 hours (4.463E+008 days) Half-Life from Model Lake : 1.169E+011 hours (4.869E+009 days) Removal In Wastewater Treatment: Total removal: 69.10 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.48 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 0.0412 8.92 1000 Water 4.3 4.32e+003 1000 Soil 83.3 8.64e+003 1000 Sediment 12.4 3.89e+004 0 Persistence Time: 6.35e+003 hr
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