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2-(4-Ethoxyphenyl)-5-(4-isopropylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CCOc1ccc(cc1)C2=NN3C(C2)c4ccccc4OC3c5ccc(cc5)C(C)C
InChI=1S/C27H28N2O2/c1-4-30-22-15-13-20(14-16-22)24-17-25-23-7-5-6-8-26(23)31-27(29(25)28-24)21-11-9-19(10-12-21)18(2)3/h5-16,18,25,27H,4,17H2,1-3H3
QKQNMXXECUEYFO-UHFFFAOYSA-N
CSID:2914784, http://www.chemspider.com/Chemical-Structure.2914784.html (accessed 07:30, Jun 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) = 7.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.16 (Adapted Stein & Brown method) Melting Pt (deg C): 220.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.18E-011 (Modified Grain method) Subcooled liquid VP: 1.01E-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): 0.0003882 log Kow used: 7.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00030619 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.20E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.144E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.98 (KowWin est) Log Kaw used: -7.475 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.455 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8696 Biowin2 (Non-Linear Model) : 0.9024 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0964 (months ) Biowin4 (Primary Survey Model) : 3.3383 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0150 Biowin6 (MITI Non-Linear Model): 0.0222 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3010 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): 1.35E-006 Pa (1.01E-008 mm Hg) Log Koa (Koawin est ): 15.455 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.23 Octanol/air (Koa) model: 700 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 190.8529 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.673 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.369E+007 Log Koc: 7.136 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 = 3.461 (BCF = 2889) log Kow used: 7.98 (estimated) Volatilization from Water: Henry LC: 8.2E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.45E+006 hours (6.043E+004 days) Half-Life from Model Lake : 1.582E+007 hours (6.592E+005 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.012 1.34 1000 Water 1.38 1.44e+003 1000 Soil 31.2 2.88e+003 1000 Sediment 67.4 1.3e+004 0 Persistence Time: 4.81e+003 hr
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