Try beta.chemspider
9'-Bromo-1-ethyl-2'-(2-fluorophenyl)-1',10b'-dihydrospiro[piperidine-4,5'-pyrazolo[1,5-c][1,3]benzoxazine]
CCN1CCC2(CC1)N3C(CC(=N3)c4ccccc4F)c5cc(ccc5O2)Br
InChI=1S/C22H23BrFN3O/c1-2-26-11-9-22(10-12-26)27-20(17-13-15(23)7-8-21(17)28-22)14-19(25-27)16-5-3-4-6-18(16)24/h3-8,13,20H,2,9-12,14H2,1H3
LEFWCSGHWUHPTK-UHFFFAOYSA-N
CSID:3827844, http://www.chemspider.com/Chemical-Structure.3827844.html (accessed 09:28, Jun 5, 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) = 5.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.99 (Adapted Stein & Brown method) Melting Pt (deg C): 205.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.04E-010 (Modified Grain method) Subcooled liquid VP: 6.56E-008 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): 0.01281 log Kow used: 5.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.699 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Vinyl/Allyl Halides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.14E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.670E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.97 (KowWin est) Log Kaw used: -8.058 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.028 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.0567 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3636 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8043 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2991 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6877 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): 8.75E-006 Pa (6.56E-008 mm Hg) Log Koa (Koawin est ): 14.028 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.343 Octanol/air (Koa) model: 26.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.925 Mackay model : 0.965 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 261.3094 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.471 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.800900 E-17 cm3/molecule-sec Half-Life = 0.198 Days (at 7E11 mol/cm3) Half-Life = 4.741 Hrs Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.608E+005 Log Koc: 5.749 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 = 3.899 (BCF = 7933) log Kow used: 5.97 (estimated) Volatilization from Water: Henry LC: 2.14E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.767E+006 hours (2.403E+005 days) Half-Life from Model Lake : 6.291E+007 hours (2.621E+006 days) Removal In Wastewater Treatment: Total removal: 92.02 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.25 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 0.00215 0.814 1000 Water 1.44 4.32e+003 1000 Soil 54.6 8.64e+003 1000 Sediment 43.9 3.89e+004 0 Persistence Time: 1.05e+004 hr
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