Try beta.chemspider
N-(3-Chloro-4-fluorophenyl)-2-[3-(4-methoxyphenyl)-2-oxo-1,4-diazaspiro[4.5]dec-3-en-1-yl]acetamide
COc1ccc(cc1)C2=NC3(CCCCC3)N(C2=O)CC(=O)Nc4ccc(c(c4)Cl)F
InChI=1S/C23H23ClFN3O3/c1-31-17-8-5-15(6-9-17)21-22(30)28(23(27-21)11-3-2-4-12-23)14-20(29)26-16-7-10-19(25)18(24)13-16/h5-10,13H,2-4,11-12,14H2,1H3,(H,26,29)
JBQGVBXLSXUJMX-UHFFFAOYSA-N
CSID:17221657, http://www.chemspider.com/Chemical-Structure.17221657.html (accessed 06:58, Jul 8, 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) = 5.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 619.14 (Adapted Stein & Brown method) Melting Pt (deg C): 268.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.96E-014 (Modified Grain method) Subcooled liquid VP: 2.33E-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): 0.01899 log Kow used: 5.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.068698 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.48E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.526E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.78 (KowWin est) Log Kaw used: -8.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.998 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0879 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2260 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3899 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1372 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1798 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): 3.11E-009 Pa (2.33E-011 mm Hg) Log Koa (Koawin est ): 13.998 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 966 Octanol/air (Koa) model: 24.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.5128 E-12 cm3/molecule-sec Half-Life = 0.196 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.355 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 : 1.832E+005 Log Koc: 5.263 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 = 3.748 (BCF = 5596) log Kow used: 5.78 (estimated) Volatilization from Water: Henry LC: 1.48E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.335E+006 hours (3.473E+005 days) Half-Life from Model Lake : 9.093E+007 hours (3.789E+006 days) Removal In Wastewater Treatment: Total removal: 90.94 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.18 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 0.0203 4.71 1000 Water 1.92 4.32e+003 1000 Soil 54.3 8.64e+003 1000 Sediment 43.7 3.89e+004 0 Persistence Time: 8.74e+003 hr
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