Try beta.chemspider
9'-Bromo-2'-(4-methoxyphenyl)-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)OC)c5cc(ccc5O2)Br)C
InChI=1S/C23H25BrN2O3/c1-22(2)14-23(10-11-28-22)26-20(18-12-16(24)6-9-21(18)29-23)13-19(25-26)15-4-7-17(27-3)8-5-15/h4-9,12,20H,10-11,13-14H2,1-3H3
HPYNXNDLAQDAFI-UHFFFAOYSA-N
CSID:3026831, http://www.chemspider.com/Chemical-Structure.3026831.html (accessed 02:37, May 3, 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) = 6.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.00 (Adapted Stein & Brown method) Melting Pt (deg C): 214.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.24E-010 (Modified Grain method) Subcooled liquid VP: 2.3E-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): 0.006007 log Kow used: 6.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2417 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Vinyl/Allyl Halides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.28E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.244E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.26 (KowWin est) Log Kaw used: -8.757 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.017 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4470 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7177 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9740 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0744 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0914 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): 3.07E-006 Pa (2.3E-008 mm Hg) Log Koa (Koawin est ): 15.017 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.978 Octanol/air (Koa) model: 255 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.972 Mackay model : 0.987 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 211.5861 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.607 Hrs 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): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.353E+004 Log Koc: 4.372 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 = 4.122 (BCF = 1.324e+004) log Kow used: 6.26 (estimated) Volatilization from Water: Henry LC: 4.28E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.926E+007 hours (1.219E+006 days) Half-Life from Model Lake : 3.191E+008 hours (1.33E+007 days) Removal In Wastewater Treatment: Total removal: 92.99 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.22 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 0.00155 0.966 1000 Water 1.05 4.32e+003 1000 Soil 53.1 8.64e+003 1000 Sediment 45.8 3.89e+004 0 Persistence Time: 1.2e+004 hr
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