Try beta.chemspider
{4-[3-(3,5-Dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]-1-piperazinyl}(5-isobutyl-2-furyl)methanone
Cc1cc(n(n1)c2cc(ccc2[N+](=O)[O-])N3CCN(CC3)C(=O)c4ccc(o4)CC(C)C)C
InChI=1S/C24H29N5O4/c1-16(2)13-20-6-8-23(33-20)24(30)27-11-9-26(10-12-27)19-5-7-21(29(31)32)22(15-19)28-18(4)14-17(3)25-28/h5-8,14-16H,9-13H2,1-4H3
HFKJSFIRRMPOAA-UHFFFAOYSA-N
CSID:4456306, http://www.chemspider.com/Chemical-Structure.4456306.html (accessed 01:34, Jul 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) = 4.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 590.89 (Adapted Stein & Brown method) Melting Pt (deg C): 255.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.95E-013 (Modified Grain method) Subcooled liquid VP: 1.27E-010 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): 0.1376 log Kow used: 4.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.21345 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.24E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.705E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.26 (KowWin est) Log Kaw used: -17.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.298 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3964 Biowin2 (Non-Linear Model) : 0.0238 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4982 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7998 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6714 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2637 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): 1.69E-008 Pa (1.27E-010 mm Hg) Log Koa (Koawin est ): 21.298 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 177 Octanol/air (Koa) model: 4.88E+008 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 = 249.9300 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.514 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 8.188E+004 Log Koc: 4.913 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 = 2.577 (BCF = 377.8) log Kow used: 4.26 (estimated) Volatilization from Water: Henry LC: 2.24E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.554E+015 hours (2.314E+014 days) Half-Life from Model Lake : 6.059E+016 hours (2.525E+015 days) Removal In Wastewater Treatment: Total removal: 43.12 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.69 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 4.43e-009 1.03 1000 Water 3.81 4.32e+003 1000 Soil 93 8.64e+003 1000 Sediment 3.2 3.89e+004 0 Persistence Time: 8.34e+003 hr
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