Try beta.chemspider
1-[(2-Chlorobenzyl)(methyl)amino]-3-[3-(diethylamino)propyl]-3-phenyl-1,3-dihydro-2H-indol-2-one
CCN(CC)CCCC1(c2ccccc2N(C1=O)N(C)Cc3ccccc3Cl)c4ccccc4
InChI=1S/C29H34ClN3O/c1-4-32(5-2)21-13-20-29(24-15-7-6-8-16-24)25-17-10-12-19-27(25)33(28(29)34)31(3)22-23-14-9-11-18-26(23)30/h6-12,14-19H,4-5,13,20-22H2,1-3H3
DMUOXOYQJUHYPM-UHFFFAOYSA-N
CSID:33549, http://www.chemspider.com/Chemical-Structure.33549.html (accessed 18:04, 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) = 5.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 591.08 (Adapted Stein & Brown method) Melting Pt (deg C): 255.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.9E-013 (Modified Grain method) Subcooled liquid VP: 1.26E-010 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): 0.008841 log Kow used: 5.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1812 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.20E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.763E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.93 (KowWin est) Log Kaw used: -12.765 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.695 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0774 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4956 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5590 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4157 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1138 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): 1.68E-008 Pa (1.26E-010 mm Hg) Log Koa (Koawin est ): 18.695 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 179 Octanol/air (Koa) model: 1.22E+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 = 131.0979 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.979 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 : 1.584E+007 Log Koc: 7.200 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 = 3.864 (BCF = 7304) log Kow used: 5.93 (estimated) Volatilization from Water: Henry LC: 4.2E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.042E+011 hours (1.267E+010 days) Half-Life from Model Lake : 3.318E+012 hours (1.383E+011 days) Removal In Wastewater Treatment: Total removal: 91.83 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.06 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 5.46e-005 1.96 1000 Water 1.28 4.32e+003 1000 Soil 61.7 8.64e+003 1000 Sediment 37 3.89e+004 0 Persistence Time: 1.27e+004 hr
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