Try beta.chemspider
5-Chloro-6-(4-methyl-1-piperazinyl)-N-[4-(4-pyridinyl)-1-naphthyl]-1-indolinecarboxamide
CN1CCN(CC1)C2=C(C=C3CCN(C3=C2)C(=O)NC4=CC=C(C5=CC=CC=C54)C6=CC=NC=C6)Cl
InChI=1S/C29H28ClN5O/c1-33-14-16-34(17-15-33)28-19-27-21(18-25(28)30)10-13-35(27)29(36)32-26-7-6-22(20-8-11-31-12-9-20)23-4-2-3-5-24(23)26/h2-9,11-12,18-19H,10,13-17H2,1H3,(H,32,36)
DAPBIPAGJXKFCI-UHFFFAOYSA-N
CSID:8046191, http://www.chemspider.com/Chemical-Structure.8046191.html (accessed 03:27, Apr 26, 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) = 5.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 691.83 (Adapted Stein & Brown method) Melting Pt (deg C): 302.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.21E-016 (Modified Grain method) Subcooled liquid VP: 2.76E-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): 0.01844 log Kow used: 5.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.009808 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.72E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.854E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.39 (KowWin est) Log Kaw used: -17.818 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.208 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1824 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0934 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3006 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8245 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0214 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): 3.68E-011 Pa (2.76E-013 mm Hg) Log Koa (Koawin est ): 23.208 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.15E+004 Octanol/air (Koa) model: 3.96E+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 = 457.8141 E-12 cm3/molecule-sec Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.821 Min 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 : 3.363E+007 Log Koc: 7.527 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 = 3.449 (BCF = 2813) log Kow used: 5.39 (estimated) Volatilization from Water: Henry LC: 3.72E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.512E+016 hours (1.463E+015 days) Half-Life from Model Lake : 3.832E+017 hours (1.597E+016 days) Removal In Wastewater Treatment: Total removal: 86.73 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.99 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 3.5e-007 0.561 1000 Water 2.18 4.32e+003 1000 Soil 73.6 8.64e+003 1000 Sediment 24.2 3.89e+004 0 Persistence Time: 1.07e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight