Try beta.chemspider
7-Chloro-1-{2-[ethyl(2-hydroxyethyl)amino]ethyl}-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one
CCN(CCN1c2ccc(cc2C(=NCC1=O)c3ccccc3F)Cl)CCO
InChI=1S/C21H23ClFN3O2/c1-2-25(11-12-27)9-10-26-19-8-7-15(22)13-17(19)21(24-14-20(26)28)16-5-3-4-6-18(16)23/h3-8,13,27H,2,9-12,14H2,1H3
IRYBKIZHCXMFFO-UHFFFAOYSA-N
CSID:114109, http://www.chemspider.com/Chemical-Structure.114109.html (accessed 03:25, Apr 27, 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) = 1.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.40 (Adapted Stein & Brown method) Melting Pt (deg C): 233.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.59E-014 (Modified Grain method) Subcooled liquid VP: 8.04E-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): 136 log Kow used: 1.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 54.638 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.80E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.794E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.56 (KowWin est) Log Kaw used: -14.133 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.693 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2735 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5441 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1600 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0618 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8138 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): 1.07E-009 Pa (8.04E-012 mm Hg) Log Koa (Koawin est ): 15.693 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.8E+003 Octanol/air (Koa) model: 1.21E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.0723 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.135 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.665E+004 Log Koc: 4.221 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 = -0.152 (BCF = 0.7044) log Kow used: 1.56 (estimated) Volatilization from Water: Henry LC: 1.8E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.537E+012 hours (2.724E+011 days) Half-Life from Model Lake : 7.131E+013 hours (2.971E+012 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 0.000195 2.27 1000 Water 35.8 4.32e+003 1000 Soil 64.1 8.64e+003 1000 Sediment 0.097 3.89e+004 0 Persistence Time: 2.14e+003 hr
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