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(2,4-Dimethyl-1-oxido-3-pyridinyl){4'-methyl-4-[phenyl(3-pyridinyl)amino]-1,4'-bipiperidin-1'-yl}methanone
CC1=C(C(=[N+](C=C1)[O-])C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)N(C4=CC=CC=C4)C5=CN=CC=C5
InChI=1S/C30H37N5O2/c1-23-11-19-34(37)24(2)28(23)29(36)32-20-14-30(3,15-21-32)33-17-12-26(13-18-33)35(25-8-5-4-6-9-25)27-10-7-16-31-22-27/h4-11,16,19,22,26H,12-15,17-18,20-21H2,1-3H3
DDVVRHNNOPQPGB-UHFFFAOYSA-N
CSID:8454094, http://www.chemspider.com/Chemical-Structure.8454094.html (accessed 01:59, May 6, 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) = 3.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 645.60 (Adapted Stein & Brown method) Melting Pt (deg C): 280.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.35E-016 (Modified Grain method) Subcooled liquid VP: 2.91E-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): 0.4393 log Kow used: 3.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.53031 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.523E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2078 Biowin2 (Non-Linear Model) : 0.0019 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.9750 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4505 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4423 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.1500 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): 3.88E-011 Pa (2.91E-013 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.73E+004 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 321.9790 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.918 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 : 2.531E+007 Log Koc: 7.403 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 = 2.192 (BCF = 155.7) log Kow used: 3.76 (estimated) Volatilization from Water: Henry LC: 6.52E-016 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2.008E+012 hours (8.368E+010 days) Half-Life from Model Lake : 2.191E+013 hours (9.129E+011 days) Removal In Wastewater Treatment: Total removal: 20.42 percent Total biodegradation: 0.24 percent Total sludge adsorption: 20.18 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 0.00377 0.797 1000 Water 5.47 4.32e+003 1000 Soil 93.3 8.64e+003 1000 Sediment 1.23 3.89e+004 0 Persistence Time: 5.82e+003 hr
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