7-Chloro-5-phenyl-3H-1,4-benzodiazepin-2-ol
c1ccc(cc1)C2=NCC(=Nc3c2cc(cc3)Cl)O
InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)
AKPLHCDWDRPJGD-UHFFFAOYSA-N
CSID:2890, http://www.chemspider.com/Chemical-Structure.2890.html (accessed 06:34, 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) = 3.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.66 (Adapted Stein & Brown method) Melting Pt (deg C): 189.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.59E-009 (Modified Grain method) Subcooled liquid VP: 5.01E-007 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): 8.666 log Kow used: 3.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.804 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.942E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.89 (KowWin est) Log Kaw used: -7.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.145 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8455 Biowin2 (Non-Linear Model) : 0.8584 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3955 (weeks-months) Biowin4 (Primary Survey Model) : 3.5669 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1138 Biowin6 (MITI Non-Linear Model): 0.0160 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3460 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): 6.68E-005 Pa (5.01E-007 mm Hg) Log Koa (Koawin est ): 11.145 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0449 Octanol/air (Koa) model: 0.0343 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.619 Mackay model : 0.782 Octanol/air (Koa) model: 0.733 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.0090 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.475 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.290830 E-17 cm3/molecule-sec Half-Life = 3.940 Days (at 7E11 mol/cm3) Half-Life = 94.571 Hrs Fraction sorbed to airborne particulates (phi): 0.7 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.413E+004 Log Koc: 4.383 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 = 2.293 (BCF = 196.5) log Kow used: 3.89 (estimated) Volatilization from Water: Henry LC: 1.36E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.083E+005 hours (2.951E+004 days) Half-Life from Model Lake : 7.727E+006 hours (3.22E+005 days) Removal In Wastewater Treatment: Total removal: 25.31 percent Total biodegradation: 0.28 percent Total sludge adsorption: 25.02 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 0.0246 2.86 1000 Water 12.3 900 1000 Soil 85.4 1.8e+003 1000 Sediment 2.25 8.1e+003 0 Persistence Time: 1.63e+003 hr
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