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1-Benzyl-5-chloro-3-methyl-N-[2-(1-piperidinylmethyl)benzyl]-1H-pyrazole-4-carboxamide
Cc1c(c(n(n1)Cc2ccccc2)Cl)C(=O)NCc3ccccc3CN4CCCCC4
InChI=1S/C25H29ClN4O/c1-19-23(24(26)30(28-19)17-20-10-4-2-5-11-20)25(31)27-16-21-12-6-7-13-22(21)18-29-14-8-3-9-15-29/h2,4-7,10-13H,3,8-9,14-18H2,1H3,(H,27,31)
OLQGLRAGQAPVSB-UHFFFAOYSA-N
CSID:10982672, http://www.chemspider.com/Chemical-Structure.10982672.html (accessed 18:38, Apr 29, 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) = 5.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 603.99 (Adapted Stein & Brown method) Melting Pt (deg C): 261.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.51E-013 (Modified Grain method) Subcooled liquid VP: 5.8E-011 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): 0.03351 log Kow used: 5.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.23292 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.14E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.591E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.54 (KowWin est) Log Kaw used: -14.058 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.598 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5447 Biowin2 (Non-Linear Model) : 0.0857 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6650 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9057 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4930 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8435 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): 7.73E-009 Pa (5.8E-011 mm Hg) Log Koa (Koawin est ): 19.598 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 388 Octanol/air (Koa) model: 9.73E+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 = 157.4407 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.815 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 : 9.954E+005 Log Koc: 5.998 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 = 3.565 (BCF = 3670) log Kow used: 5.54 (estimated) Volatilization from Water: Henry LC: 2.14E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.719E+012 hours (2.383E+011 days) Half-Life from Model Lake : 6.239E+013 hours (2.6E+012 days) Removal In Wastewater Treatment: Total removal: 88.76 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.02 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 7.12e-006 1.63 1000 Water 1.9 4.32e+003 1000 Soil 69.9 8.64e+003 1000 Sediment 28.2 3.89e+004 0 Persistence Time: 1.13e+004 hr
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