Try beta.chemspider
5-(3-Chlorophenyl)-7-ethoxy-2-(4-ethoxyphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CCOc1ccc(cc1)C2=NN3C(C2)c4cccc(c4OC3c5cccc(c5)Cl)OCC
InChI=1S/C26H25ClN2O3/c1-3-30-20-13-11-17(12-14-20)22-16-23-21-9-6-10-24(31-4-2)25(21)32-26(29(23)28-22)18-7-5-8-19(27)15-18/h5-15,23,26H,3-4,16H2,1-2H3
YJZAGXVKNCQZCB-UHFFFAOYSA-N
CSID:5049039, http://www.chemspider.com/Chemical-Structure.5049039.html (accessed 18:24, 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) = 7.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 543.30 (Adapted Stein & Brown method) Melting Pt (deg C): 232.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-011 (Modified Grain method) Subcooled liquid VP: 2.17E-009 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): 0.0003675 log Kow used: 7.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00021957 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.45E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.009E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.75 (KowWin est) Log Kaw used: -8.999 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.749 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7471 Biowin2 (Non-Linear Model) : 0.7962 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8261 (months ) Biowin4 (Primary Survey Model) : 3.2660 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1586 Biowin6 (MITI Non-Linear Model): 0.0240 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2429 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): 2.89E-007 Pa (2.17E-009 mm Hg) Log Koa (Koawin est ): 16.749 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.4 Octanol/air (Koa) model: 1.38E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 210.6925 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.609 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.646E+007 Log Koc: 7.423 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 = 3.789 (BCF = 6149) log Kow used: 7.75 (estimated) Volatilization from Water: Henry LC: 2.45E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.063E+007 hours (2.11E+006 days) Half-Life from Model Lake : 5.524E+008 hours (2.302E+007 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.00864 1.22 1000 Water 1.35 1.44e+003 1000 Soil 33.5 2.88e+003 1000 Sediment 65.1 1.3e+004 0 Persistence Time: 5.04e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight