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(3-Isopropoxyphenyl){1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methanone
CCCn1cc(c(n1)C)CN2CCCC(C2)C(=O)c3cccc(c3)OC(C)C
InChI=1S/C23H33N3O2/c1-5-11-26-16-21(18(4)24-26)15-25-12-7-9-20(14-25)23(27)19-8-6-10-22(13-19)28-17(2)3/h6,8,10,13,16-17,20H,5,7,9,11-12,14-15H2,1-4H3
XFFXFDKXYRCSTG-UHFFFAOYSA-N
CSID:17320279, http://www.chemspider.com/Chemical-Structure.17320279.html (accessed 17:36, Apr 23, 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) = 4.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.68 (Adapted Stein & Brown method) Melting Pt (deg C): 201.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.55E-009 (Modified Grain method) Subcooled liquid VP: 1.12E-007 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): 4.206 log Kow used: 4.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.5709 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.860E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.65 (KowWin est) Log Kaw used: -10.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.959 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5531 Biowin2 (Non-Linear Model) : 0.0921 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9414 (months ) Biowin4 (Primary Survey Model) : 2.9928 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0331 Biowin6 (MITI Non-Linear Model): 0.0081 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1021 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): 1.49E-005 Pa (1.12E-007 mm Hg) Log Koa (Koawin est ): 14.959 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.201 Octanol/air (Koa) model: 223 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.879 Mackay model : 0.941 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 260.8332 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.525 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.91 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.549E+004 Log Koc: 4.550 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 = 2.041 (BCF = 109.9) log Kow used: 4.65 (estimated) Volatilization from Water: Henry LC: 1.2E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.555E+008 hours (3.981E+007 days) Half-Life from Model Lake : 1.042E+010 hours (4.343E+008 days) Removal In Wastewater Treatment: Total removal: 63.62 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.05 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 5.9e-005 0.984 1000 Water 7.32 1.44e+003 1000 Soil 82.5 2.88e+003 1000 Sediment 10.2 1.3e+004 0 Persistence Time: 3.18e+003 hr
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