Try beta.chemspider
11-(4-Isopropoxyphenyl)-3,3-dimethyl-10-(trifluoroacetyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CC(C)Oc1ccc(cc1)C2C3=C(CC(CC3=O)(C)C)Nc4ccccc4N2C(=O)C(F)(F)F
InChI=1S/C26H27F3N2O3/c1-15(2)34-17-11-9-16(10-12-17)23-22-19(13-25(3,4)14-21(22)32)30-18-7-5-6-8-20(18)31(23)24(33)26(27,28)29/h5-12,15,23,30H,13-14H2,1-4H3
JUKBKVUANDXKQS-UHFFFAOYSA-N
CSID:2383760, http://www.chemspider.com/Chemical-Structure.2383760.html (accessed 06:03, Jun 1, 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) = 5.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 548.22 (Adapted Stein & Brown method) Melting Pt (deg C): 235.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.78E-012 (Modified Grain method) Subcooled liquid VP: 1.62E-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): 0.02281 log Kow used: 5.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0055971 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.06E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.393E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.47 (KowWin est) Log Kaw used: -12.780 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.250 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0666 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1601 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8901 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2455 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0122 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): 2.16E-007 Pa (1.62E-009 mm Hg) Log Koa (Koawin est ): 18.250 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.9 Octanol/air (Koa) model: 4.37E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 130.0601 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.987 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.161E+005 Log Koc: 5.335 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 = 3.513 (BCF = 3257) log Kow used: 5.47 (estimated) Volatilization from Water: Henry LC: 4.06E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.135E+011 hours (1.306E+010 days) Half-Life from Model Lake : 3.42E+012 hours (1.425E+011 days) Removal In Wastewater Treatment: Total removal: 87.89 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.15 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 4.32e-006 1.29 1000 Water 2.03 4.32e+003 1000 Soil 71.6 8.64e+003 1000 Sediment 26.3 3.89e+004 0 Persistence Time: 1.1e+004 hr
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