Try beta.chemspider
{4-[3-(3,5-Dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]-1-piperazinyl}[4-(2-methyl-2-propanyl)phenyl]methanone
Cc1cc(n(n1)c2cc(ccc2[N+](=O)[O-])N3CCN(CC3)C(=O)c4ccc(cc4)C(C)(C)C)C
InChI=1S/C26H31N5O3/c1-18-16-19(2)30(27-18)24-17-22(10-11-23(24)31(33)34)28-12-14-29(15-13-28)25(32)20-6-8-21(9-7-20)26(3,4)5/h6-11,16-17H,12-15H2,1-5H3
RDRFKINNPACGJA-UHFFFAOYSA-N
CSID:2188232, http://www.chemspider.com/Chemical-Structure.2188232.html (accessed 14:45, Apr 26, 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) = 5.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.45 (Adapted Stein & Brown method) Melting Pt (deg C): 262.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-013 (Modified Grain method) Subcooled liquid VP: 5.01E-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): 0.02278 log Kow used: 5.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.029327 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.25E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.359E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.10 (KowWin est) Log Kaw used: -17.036 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.136 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1531 Biowin2 (Non-Linear Model) : 0.0021 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3387 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7004 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5104 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.5807 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): 6.68E-009 Pa (5.01E-011 mm Hg) Log Koa (Koawin est ): 22.136 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 449 Octanol/air (Koa) model: 3.36E+009 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 = 246.5622 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.521 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 : 1.208E+005 Log Koc: 5.082 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 = 3.224 (BCF = 1676) log Kow used: 5.10 (estimated) Volatilization from Water: Henry LC: 2.25E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.59E+015 hours (2.329E+014 days) Half-Life from Model Lake : 6.099E+016 hours (2.541E+015 days) Removal In Wastewater Treatment: Total removal: 80.63 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.94 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 1.01e-008 1.04 1000 Water 2.73 4.32e+003 1000 Soil 80.8 8.64e+003 1000 Sediment 16.5 3.89e+004 0 Persistence Time: 9.74e+003 hr
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