Try beta.chemspider
2'-(4-Chlorophenyl)-2,2-dimethyl-1',2,3,5,6,10b'-hexahydrospiro[pyran-4,5'-pyrazolo[1,5-c][1,3]benzoxazine]
CC1(CC2(CCO1)N3C(CC(=N3)c4ccc(cc4)Cl)c5ccccc5O2)C
InChI=1S/C22H23ClN2O2/c1-21(2)14-22(11-12-26-21)25-19(17-5-3-4-6-20(17)27-22)13-18(24-25)15-7-9-16(23)10-8-15/h3-10,19H,11-14H2,1-2H3
FCQRKKONHTZKCW-UHFFFAOYSA-N
CSID:2580810, http://www.chemspider.com/Chemical-Structure.2580810.html (accessed 04:34, Apr 25, 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) = 7.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.84 (Adapted Stein & Brown method) Melting Pt (deg C): 196.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.32E-009 (Modified Grain method) Subcooled liquid VP: 2.1E-007 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): 0.003894 log Kow used: 7.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.057494 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.295E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.03 (KowWin est) Log Kaw used: -8.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.298 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2005 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6554 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8905 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0469 Biowin6 (MITI Non-Linear Model): 0.0107 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6834 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): 2.8E-005 Pa (2.1E-007 mm Hg) Log Koa (Koawin est ): 15.298 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.107 Octanol/air (Koa) model: 488 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.795 Mackay model : 0.896 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 73.4727 E-12 cm3/molecule-sec Half-Life = 0.146 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.747 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.845 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.278E+005 Log Koc: 5.357 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 = 4.773 (BCF = 5.926e+004) log Kow used: 7.03 (estimated) Volatilization from Water: Henry LC: 1.32E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.679E+006 hours (3.616E+005 days) Half-Life from Model Lake : 9.468E+007 hours (3.945E+006 days) Removal In Wastewater Treatment: Total removal: 93.86 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.08 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 0.000748 3.49 1000 Water 0.663 4.32e+003 1000 Soil 52.8 8.64e+003 1000 Sediment 46.5 3.89e+004 0 Persistence Time: 1.44e+004 hr
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