- 2 of 2 defined stereocentres
(3S,11S)-11-(3-Chloro-4-hydroxy-5-methoxyphenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
COc1cc(cc(c1O)Cl)[C@H]2C3=C(C[C@@H](CC3=O)c4ccccc4)Nc5ccccc5N2
InChI=1S/C26H23ClN2O3/c1-32-23-14-17(11-18(27)26(23)31)25-24-21(28-19-9-5-6-10-20(19)29-25)12-16(13-22(24)30)15-7-3-2-4-8-15/h2-11,14,16,25,28-29,31H,12-13H2,1H3/t16-,25-/m0/s1
OSQNVTKXOKFBHH-LMKMVOKYSA-N
CSID:931437, http://www.chemspider.com/Chemical-Structure.931437.html (accessed 23:04, Jun 9, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 613.24 (Adapted Stein & Brown method) Melting Pt (deg C): 265.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.62E-015 (Modified Grain method) Subcooled liquid VP: 2.44E-012 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): 0.1917 log Kow used: 4.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.077323 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.724E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3222 Biowin2 (Non-Linear Model) : 0.0165 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6579 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8518 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4388 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4544 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): 3.25E-010 Pa (2.44E-012 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.22E+003 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 188.9487 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.679 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 Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.402E+005 Log Koc: 5.973 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 = 2.825 (BCF = 668.9) log Kow used: 4.58 (estimated) Volatilization from Water: Henry LC: 1.72E-014 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 7.179E+010 hours (2.991E+009 days) Half-Life from Model Lake : 7.832E+011 hours (3.263E+010 days) Removal In Wastewater Treatment: Total removal: 60.17 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.61 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 0.006 0.995 1000 Water 4.8 4.32e+003 1000 Soil 86.4 8.64e+003 1000 Sediment 8.85 3.89e+004 0 Persistence Time: 5.86e+003 hr
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