7-Chloro-1-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine
CN1CCN=C(c2c1ccc(c2)Cl)c3ccccc3
InChI=1S/C16H15ClN2/c1-19-10-9-18-16(12-5-3-2-4-6-12)14-11-13(17)7-8-15(14)19/h2-8,11H,9-10H2,1H3
YLCXGBZIZBEVPZ-UHFFFAOYSA-N
CSID:3901, http://www.chemspider.com/Chemical-Structure.3901.html (accessed 17:25, Apr 18, 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) = 4.43 Log Kow (Exper. database match) = 4.41 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 376.34 (Adapted Stein & Brown method) Melting Pt (deg C): 140.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.13E-006 (Modified Grain method) Subcooled liquid VP: 3.1E-005 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): 3.099 log Kow used: 4.41 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.38689 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.449E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.41 (exp database) Log Kaw used: -5.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.584 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3591 Biowin2 (Non-Linear Model) : 0.0364 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1614 (months ) Biowin4 (Primary Survey Model) : 3.0086 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0664 Biowin6 (MITI Non-Linear Model): 0.0074 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5059 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): 0.00413 Pa (3.1E-005 mm Hg) Log Koa (Koawin est ): 9.584 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000726 Octanol/air (Koa) model: 0.000942 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0255 Mackay model : 0.0549 Octanol/air (Koa) model: 0.0701 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 68.7268 E-12 cm3/molecule-sec Half-Life = 0.156 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.868 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0402 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.3E+004 Log Koc: 4.519 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 = 2.696 (BCF = 496.2) log Kow used: 4.41 (expkow database) Volatilization from Water: Henry LC: 1.64E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5876 hours (244.8 days) Half-Life from Model Lake : 6.424E+004 hours (2677 days) Removal In Wastewater Treatment: Total removal: 51.22 percent Total biodegradation: 0.49 percent Total sludge adsorption: 50.73 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 0.084 3.73 1000 Water 11.7 1.44e+003 1000 Soil 78.8 2.88e+003 1000 Sediment 9.38 1.3e+004 0 Persistence Time: 1.87e+003 hr
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