Try beta.chemspider
3-[2-(3-Aminophenyl)-2-oxoethyl]-3-hydroxy-1-(1-naphthylmethyl)-1,3-dihydro-2H-indol-2-one
c1ccc2c(c1)cccc2CN3c4ccccc4C(C3=O)(CC(=O)c5cccc(c5)N)O
InChI=1S/C27H22N2O3/c28-21-11-6-9-19(15-21)25(30)16-27(32)23-13-3-4-14-24(23)29(26(27)31)17-20-10-5-8-18-7-1-2-12-22(18)20/h1-15,32H,16-17,28H2
PGIOCXQDHLDXPN-UHFFFAOYSA-N
CSID:2401431, http://www.chemspider.com/Chemical-Structure.2401431.html (accessed 03:26, 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) = 3.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 650.63 (Adapted Stein & Brown method) Melting Pt (deg C): 282.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.07E-018 (Modified Grain method) Subcooled liquid VP: 3.63E-015 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): 3.095 log Kow used: 3.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.8699 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.56E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.106E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.34 (KowWin est) Log Kaw used: -15.837 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.177 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3457 Biowin2 (Non-Linear Model) : 0.0123 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8418 (months ) Biowin4 (Primary Survey Model) : 3.1596 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2735 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1485 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): 4.84E-013 Pa (3.63E-015 mm Hg) Log Koa (Koawin est ): 19.177 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.2E+006 Octanol/air (Koa) model: 3.69E+006 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 = 120.6430 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.064 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 : 2.343E+004 Log Koc: 4.370 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 = 1.035 (BCF = 10.83) log Kow used: 3.34 (estimated) Volatilization from Water: Henry LC: 3.56E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.38E+014 hours (1.409E+013 days) Half-Life from Model Lake : 3.688E+015 hours (1.537E+014 days) Removal In Wastewater Treatment: Total removal: 9.87 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.72 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 0.00748 2.13 1000 Water 10.2 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 0.585 1.3e+004 0 Persistence Time: 2.56e+003 hr
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