Try beta.chemspider
2-(3,4-Dimethoxyphenyl)-5-(4-isopropylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CC(C)c1ccc(cc1)C2N3C(CC(=N3)c4ccc(c(c4)OC)OC)c5ccccc5O2
InChI=1S/C27H28N2O3/c1-17(2)18-9-11-19(12-10-18)27-29-23(21-7-5-6-8-24(21)32-27)16-22(28-29)20-13-14-25(30-3)26(15-20)31-4/h5-15,17,23,27H,16H2,1-4H3
BPXVUADICNNCFX-UHFFFAOYSA-N
CSID:2565984, http://www.chemspider.com/Chemical-Structure.2565984.html (accessed 11:02, Apr 30, 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) = 7.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.21 (Adapted Stein & Brown method) Melting Pt (deg C): 226.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.45E-011 (Modified Grain method) Subcooled liquid VP: 4.97E-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): 0.001909 log Kow used: 7.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00051539 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.66E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.019E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.06 (KowWin est) Log Kaw used: -8.825 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.885 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9939 Biowin2 (Non-Linear Model) : 0.9859 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0030 (months ) Biowin4 (Primary Survey Model) : 3.3923 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1054 Biowin6 (MITI Non-Linear Model): 0.0306 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1331 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): 6.63E-007 Pa (4.97E-009 mm Hg) Log Koa (Koawin est ): 15.885 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.53 Octanol/air (Koa) model: 1.88E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 201.5218 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.637 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.372E+007 Log Koc: 7.375 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 = 4.731 (BCF = 5.379e+004) log Kow used: 7.06 (estimated) Volatilization from Water: Henry LC: 3.66E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.312E+007 hours (1.38E+006 days) Half-Life from Model Lake : 3.613E+008 hours (1.505E+007 days) Removal In Wastewater Treatment: Total removal: 93.87 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.09 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 0.00786 1.27 1000 Water 1.44 1.44e+003 1000 Soil 35.4 2.88e+003 1000 Sediment 63.1 1.3e+004 0 Persistence Time: 5.09e+003 hr
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