Try beta.chemspider
[9-Chloro-2-(3,4-dimethoxyphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl](4-chlorophenyl)methanone
COc1ccc(cc1OC)C2=NN3C(C2)c4cc(ccc4OC3C(=O)c5ccc(cc5)Cl)Cl
InChI=1S/C25H20Cl2N2O4/c1-31-22-9-5-15(11-23(22)32-2)19-13-20-18-12-17(27)8-10-21(18)33-25(29(20)28-19)24(30)14-3-6-16(26)7-4-14/h3-12,20,25H,13H2,1-2H3
VMAWICBOKPDTFV-UHFFFAOYSA-N
CSID:3792800, http://www.chemspider.com/Chemical-Structure.3792800.html (accessed 15:37, May 21, 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) = 6.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 567.34 (Adapted Stein & Brown method) Melting Pt (deg C): 244.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.2E-012 (Modified Grain method) Subcooled liquid VP: 5.2E-010 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): 0.006371 log Kow used: 6.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14919 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 : 4.76E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.196E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.04 (KowWin est) Log Kaw used: -8.711 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.751 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1469 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6039 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0067 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0874 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9628 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): 6.93E-008 Pa (5.2E-010 mm Hg) Log Koa (Koawin est ): 14.751 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 43.3 Octanol/air (Koa) model: 138 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 273.6848 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.139 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.803330 E-17 cm3/molecule-sec Half-Life = 0.197 Days (at 7E11 mol/cm3) Half-Life = 4.739 Hrs 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 : 7.168E+004 Log Koc: 4.855 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 = 3.110 (BCF = 1288) log Kow used: 6.04 (estimated) Volatilization from Water: Henry LC: 4.76E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.704E+007 hours (1.127E+006 days) Half-Life from Model Lake : 2.95E+008 hours (1.229E+007 days) Removal In Wastewater Treatment: Total removal: 92.32 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.55 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 0.00387 0.783 1000 Water 1.51 4.32e+003 1000 Soil 47.6 8.64e+003 1000 Sediment 50.9 3.89e+004 0 Persistence Time: 9.12e+003 hr
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