2-[(8-Chloro-1-methyl-6-phenyl-6H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-yl)sulfanyl]-N,N-dimethylethanamine
Cc1nnc2n1-c3ccc(cc3N(C(=C2)SCCN(C)C)c4ccccc4)Cl
InChI=1S/C21H22ClN5S/c1-15-23-24-20-14-21(28-12-11-25(2)3)27(17-7-5-4-6-8-17)19-13-16(22)9-10-18(19)26(15)20/h4-10,13-14H,11-12H2,1-3H3
SEHDRNYESKPGDH-UHFFFAOYSA-N
CSID:113417, http://www.chemspider.com/Chemical-Structure.113417.html (accessed 15:17, Apr 20, 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) = 4.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.54 (Adapted Stein & Brown method) Melting Pt (deg C): 219.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.86E-011 (Modified Grain method) Subcooled liquid VP: 1.17E-008 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): 10.16 log Kow used: 4.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 72.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.260E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.00 (KowWin est) Log Kaw used: -8.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.324 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2123 Biowin2 (Non-Linear Model) : 0.0012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5532 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5131 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4750 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3603 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): 1.56E-006 Pa (1.17E-008 mm Hg) Log Koa (Koawin est ): 12.324 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.92 Octanol/air (Koa) model: 0.518 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 0.976 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 231.1797 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.555 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.315830 E-17 cm3/molecule-sec Half-Life = 0.266 Days (at 7E11 mol/cm3) Half-Life = 6.373 Hrs Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.617E+006 Log Koc: 6.209 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 = 2.377 (BCF = 238.3) log Kow used: 4.00 (estimated) Volatilization from Water: Henry LC: 1.16E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.024E+007 hours (4.268E+005 days) Half-Life from Model Lake : 1.118E+008 hours (4.657E+006 days) Removal In Wastewater Treatment: Total removal: 30.06 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.74 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 0.00654 0.946 1000 Water 5.69 4.32e+003 1000 Soil 91.9 8.64e+003 1000 Sediment 2.44 3.89e+004 0 Persistence Time: 5.28e+003 hr
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