Try beta.chemspider
2-(3,4-Dimethoxyphenyl)-7-methoxy-5-(3-nitrophenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
COc1cccc2c1OC(N3C2CC(=N3)c4ccc(c(c4)OC)OC)c5cccc(c5)[N+](=O)[O-]
InChI=1S/C25H23N3O6/c1-31-21-11-10-15(13-23(21)33-3)19-14-20-18-8-5-9-22(32-2)24(18)34-25(27(20)26-19)16-6-4-7-17(12-16)28(29)30/h4-13,20,25H,14H2,1-3H3
MAELGRJYCNVOHT-UHFFFAOYSA-N
CSID:2550819, http://www.chemspider.com/Chemical-Structure.2550819.html (accessed 17:53, Jul 27, 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) = 5.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.73 (Adapted Stein & Brown method) Melting Pt (deg C): 250.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.3E-013 (Modified Grain method) Subcooled liquid VP: 2.34E-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): 0.01031 log Kow used: 5.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0024915 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.39E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.888E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.50 (KowWin est) Log Kaw used: -12.746 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.246 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7504 Biowin2 (Non-Linear Model) : 0.9498 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7773 (months ) Biowin4 (Primary Survey Model) : 3.3820 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0162 Biowin6 (MITI Non-Linear Model): 0.0028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0872 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): 3.12E-008 Pa (2.34E-010 mm Hg) Log Koa (Koawin est ): 18.246 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 96.2 Octanol/air (Koa) model: 4.33E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 213.1676 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.602 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 : 1.769E+007 Log Koc: 7.248 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 = 3.535 (BCF = 3431) log Kow used: 5.50 (estimated) Volatilization from Water: Henry LC: 4.39E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.865E+011 hours (1.194E+010 days) Half-Life from Model Lake : 3.125E+012 hours (1.302E+011 days) Removal In Wastewater Treatment: Total removal: 88.28 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.54 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 8.9e-005 1.2 1000 Water 4.06 1.44e+003 1000 Soil 61.2 2.88e+003 1000 Sediment 34.8 1.3e+004 0 Persistence Time: 4.28e+003 hr
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