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3-{3,5-Dimethyl-1-[6-(4-morpholinyl)-3-pyridazinyl]-1H-pyrazol-4-yl}-N-(3,4,5-trimethoxyphenyl)propanamide
Cc1c(c(n(n1)c2ccc(nn2)N3CCOCC3)C)CCC(=O)Nc4cc(c(c(c4)OC)OC)OC
InChI=1S/C25H32N6O5/c1-16-19(6-9-24(32)26-18-14-20(33-3)25(35-5)21(15-18)34-4)17(2)31(29-16)23-8-7-22(27-28-23)30-10-12-36-13-11-30/h7-8,14-15H,6,9-13H2,1-5H3,(H,26,32)
HMNAZFSDIYBOSD-UHFFFAOYSA-N
CSID:13155694, http://www.chemspider.com/Chemical-Structure.13155694.html (accessed 01:56, Jun 1, 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) = 2.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 715.63 (Adapted Stein & Brown method) Melting Pt (deg C): 313.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.67E-017 (Modified Grain method) Subcooled liquid VP: 6.36E-014 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): 7.736 log Kow used: 2.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 124.95 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.41E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.100E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.33 (KowWin est) Log Kaw used: -24.006 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.336 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7284 Biowin2 (Non-Linear Model) : 0.8135 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3852 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0648 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0535 Biowin6 (MITI Non-Linear Model): 0.0041 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4697 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): 8.48E-012 Pa (6.36E-014 mm Hg) Log Koa (Koawin est ): 26.336 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.54E+005 Octanol/air (Koa) model: 5.32E+013 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 = 282.0840 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.301 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 : 3812 Log Koc: 3.581 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 = 1.093 (BCF = 12.38) log Kow used: 2.33 (estimated) Volatilization from Water: Henry LC: 2.41E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.414E+022 hours (2.256E+021 days) Half-Life from Model Lake : 5.906E+023 hours (2.461E+022 days) Removal In Wastewater Treatment: Total removal: 2.69 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.60 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 2.79e-012 0.91 1000 Water 15.4 4.32e+003 1000 Soil 84.5 8.64e+003 1000 Sediment 0.101 3.89e+004 0 Persistence Time: 4.06e+003 hr
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