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7-Bromo-5-(2-chlorophenyl)-2-(methoxymethyl)-2,3-dihydro-1H-1,4-benzodiazepine
COCC1CN=C(c2cc(ccc2N1)Br)c3ccccc3Cl
InChI=1S/C17H16BrClN2O/c1-22-10-12-9-20-17(13-4-2-3-5-15(13)19)14-8-11(18)6-7-16(14)21-12/h2-8,12,21H,9-10H2,1H3
KFWTVKIBHPHOPT-UHFFFAOYSA-N
CSID:119091, http://www.chemspider.com/Chemical-Structure.119091.html (accessed 13:28, Apr 23, 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) = 3.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.09 (Adapted Stein & Brown method) Melting Pt (deg C): 186.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-008 (Modified Grain method) Subcooled liquid VP: 6.89E-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): 2.023 log Kow used: 3.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.31921 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.96E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.482E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.87 (KowWin est) Log Kaw used: -8.693 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.563 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3071 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8739 (months ) Biowin4 (Primary Survey Model) : 2.8630 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2612 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9034 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): 9.19E-005 Pa (6.89E-007 mm Hg) Log Koa (Koawin est ): 12.563 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0327 Octanol/air (Koa) model: 0.897 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.541 Mackay model : 0.723 Octanol/air (Koa) model: 0.986 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 102.9702 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.246 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.632 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.38E+004 Log Koc: 4.140 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 = 2.280 (BCF = 190.6) log Kow used: 3.87 (estimated) Volatilization from Water: Henry LC: 4.96E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.3E+007 hours (9.584E+005 days) Half-Life from Model Lake : 2.509E+008 hours (1.046E+007 days) Removal In Wastewater Treatment: Total removal: 24.50 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.23 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 0.000604 2.49 1000 Water 8.7 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 1.89 1.3e+004 0 Persistence Time: 2.88e+003 hr
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