Try beta.chemspider
- 1 of 1 defined stereocentres
(3R)-7-Chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-2H-pyrido[3,2-e][1,4]diazepin-2-one
Clc3ccccc3C/2=N/[C@H](O)C(=O)Nc1ccc(Cl)nc1\2
InChI=1S/C14H9Cl2N3O2/c15-8-4-2-1-3-7(8)11-12-9(5-6-10(16)18-12)17-13(20)14(21)19-11/h1-6,14,21H,(H,17,20)/t14-/m1/s1
JEJOFYTVMFVKQA-CQSZACIVSA-N
CSID:8037629, http://www.chemspider.com/Chemical-Structure.8037629.html (accessed 00:37, May 10, 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) = 1.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.84 (Adapted Stein & Brown method) Melting Pt (deg C): 220.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.05E-013 (Modified Grain method) Subcooled liquid VP: 6.11E-011 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): 274.4 log Kow used: 1.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 763.61 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.39E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.801E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.78 (KowWin est) Log Kaw used: -8.858 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.638 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4436 Biowin2 (Non-Linear Model) : 0.0315 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9656 (months ) Biowin4 (Primary Survey Model) : 3.3684 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0821 Biowin6 (MITI Non-Linear Model): 0.0055 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2956 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): 8.15E-009 Pa (6.11E-011 mm Hg) Log Koa (Koawin est ): 10.638 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 368 Octanol/air (Koa) model: 0.0107 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.46 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.7033 E-12 cm3/molecule-sec Half-Life = 1.388 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.662 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 : 731.5 Log Koc: 2.864 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 = 0.671 (BCF = 4.686) log Kow used: 1.78 (estimated) Volatilization from Water: Henry LC: 3.39E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.1E+007 hours (1.292E+006 days) Half-Life from Model Lake : 3.382E+008 hours (1.409E+007 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 0.381 33.3 1000 Water 30.5 1.44e+003 1000 Soil 69.1 2.88e+003 1000 Sediment 0.0957 1.3e+004 0 Persistence Time: 1.36e+003 hr
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