Try beta.chemspider
10-Butyryl-11-(4-fluorophenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CCCC(=O)N1c2ccccc2NC3=C(C1c4ccc(cc4)F)C(=O)CCC3
InChI=1S/C23H23FN2O2/c1-2-6-21(28)26-19-9-4-3-7-17(19)25-18-8-5-10-20(27)22(18)23(26)15-11-13-16(24)14-12-15/h3-4,7,9,11-14,23,25H,2,5-6,8,10H2,1H3
DINDKYCVVXFCMR-UHFFFAOYSA-N
CSID:2492645, http://www.chemspider.com/Chemical-Structure.2492645.html (accessed 19:11, Apr 26, 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) = 3.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.36 (Adapted Stein & Brown method) Melting Pt (deg C): 223.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.25E-011 (Modified Grain method) Subcooled liquid VP: 7.01E-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): 2.656 log Kow used: 3.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.6122 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 : 5.77E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.843E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.74 (KowWin est) Log Kaw used: -12.627 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.367 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2594 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7443 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3900 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0953 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5195 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): 9.35E-007 Pa (7.01E-009 mm Hg) Log Koa (Koawin est ): 16.367 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.21 Octanol/air (Koa) model: 5.71E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 103.7706 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.237 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): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.869E+004 Log Koc: 4.769 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 = 2.180 (BCF = 151.5) log Kow used: 3.74 (estimated) Volatilization from Water: Henry LC: 5.77E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.974E+011 hours (8.225E+009 days) Half-Life from Model Lake : 2.153E+012 hours (8.973E+010 days) Removal In Wastewater Treatment: Total removal: 19.74 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.50 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 1.87e-006 1.49 1000 Water 4.37 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.926 3.89e+004 0 Persistence Time: 7.88e+003 hr
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