7-Chloro-1-(2,3-dihydroxypropyl)-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one
c1ccc(c(c1)C2=NCC(=O)N(c3c2cc(cc3)Cl)CC(CO)O)F
InChI=1S/C18H16ClFN2O3/c19-11-5-6-16-14(7-11)18(13-3-1-2-4-15(13)20)21-8-17(25)22(16)9-12(24)10-23/h1-7,12,23-24H,8-10H2
RCDQRWWSKKYAJG-UHFFFAOYSA-N
CSID:2312495, http://www.chemspider.com/Chemical-Structure.2312495.html (accessed 02:59, 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) = 0.73 Log Kow (Exper. database match) = 1.51 Exper. Ref: Hansch,C & Leo,A (1985) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.02 (Adapted Stein & Brown method) Melting Pt (deg C): 227.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.18E-014 (Modified Grain method) Subcooled liquid VP: 6.16E-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): 266.1 log Kow used: 1.51 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 224.01 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.00E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.498E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.51 (exp database) Log Kaw used: -12.388 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.898 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1100 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0496 (months ) Biowin4 (Primary Survey Model) : 3.6368 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2307 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7704 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): 8.21E-010 Pa (6.16E-012 mm Hg) Log Koa (Koawin est ): 13.898 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.65E+003 Octanol/air (Koa) model: 19.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.2633 E-12 cm3/molecule-sec Half-Life = 0.392 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.708 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 : 180.7 Log Koc: 2.257 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 = -0.187 (BCF = 0.6497) log Kow used: 1.51 (expkow database) Volatilization from Water: Henry LC: 1E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.115E+011 hours (4.647E+009 days) Half-Life from Model Lake : 1.217E+012 hours (5.069E+010 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 0.0184 9.42 1000 Water 34.7 1.44e+003 1000 Soil 65.2 2.88e+003 1000 Sediment 0.0895 1.3e+004 0 Persistence Time: 1.46e+003 hr
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