Try beta.chemspider
{4-[(1-Ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-piperazinyl}{1-[(5-phenyl-2H-tetrazol-2-yl)methyl]-1H-pyrazol-3-yl}methanone
CCn1c(c(cn1)CN2CCN(CC2)C(=O)c3ccn(n3)Cn4nc(nn4)c5ccccc5)C
InChI=1S/C23H28N10O/c1-3-32-18(2)20(15-24-32)16-29-11-13-30(14-12-29)23(34)21-9-10-31(26-21)17-33-27-22(25-28-33)19-7-5-4-6-8-19/h4-10,15H,3,11-14,16-17H2,1-2H3
NQMBYPHMLIEOSX-UHFFFAOYSA-N
CSID:12528589, http://www.chemspider.com/Chemical-Structure.12528589.html (accessed 16:21, May 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) = 0.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 645.10 (Adapted Stein & Brown method) Melting Pt (deg C): 280.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.25E-015 (Modified Grain method) Subcooled liquid VP: 4.82E-012 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): 508.3 log Kow used: 0.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19718 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.643E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.47 (KowWin est) Log Kaw used: -19.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.833 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7159 Biowin2 (Non-Linear Model) : 0.3348 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8196 (months ) Biowin4 (Primary Survey Model) : 3.0371 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3865 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2387 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): 6.43E-010 Pa (4.82E-012 mm Hg) Log Koa (Koawin est ): 19.833 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.67E+003 Octanol/air (Koa) model: 1.67E+007 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 = 268.6827 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.662 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 : 5.009E+005 Log Koc: 5.700 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 = 0.500 (BCF = 3.162) log Kow used: 0.47 (estimated) Volatilization from Water: Henry LC: 1.06E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.185E+018 hours (4.939E+016 days) Half-Life from Model Lake : 1.293E+019 hours (5.388E+017 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 4.44e-009 0.955 1000 Water 47.4 1.44e+003 1000 Soil 52.5 2.88e+003 1000 Sediment 0.0949 1.3e+004 0 Persistence Time: 1.21e+003 hr
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