Try beta.chemspider
7-Chloro-5-(2-fluorophenyl)-1-(2,2,2-trifluoroethyl)-1,3-dihydro-2H-1,4-benzodiazepine-2-thione
c1ccc(c(c1)C2=NCC(=S)N(c3c2cc(cc3)Cl)CC(F)(F)F)F
InChI=1S/C17H11ClF4N2S/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2
IKMPWMZBZSAONZ-UHFFFAOYSA-N
CSID:4825, http://www.chemspider.com/Chemical-Structure.4825.html (accessed 23:39, Apr 25, 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) = 4.30 Log Kow (Exper. database match) = 4.03 Exper. Ref: Sangster (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.30 (Adapted Stein & Brown method) Melting Pt (deg C): 189.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.56E-008 (Modified Grain method) MP (exp database): 137.5-139 deg C Subcooled liquid VP: 4.83E-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): 1.337 log Kow used: 4.03 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0005125 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.355E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.03 (exp database) Log Kaw used: -4.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.311 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7393 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1637 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0688 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1096 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8961 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): 6.44E-005 Pa (4.83E-007 mm Hg) Log Koa (Koawin est ): 8.311 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0466 Octanol/air (Koa) model: 5.02E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.627 Mackay model : 0.788 Octanol/air (Koa) model: 0.004 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.0290 E-12 cm3/molecule-sec Half-Life = 0.191 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.291 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.708 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.497E+004 Log Koc: 4.875 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 = 2.403 (BCF = 253) log Kow used: 4.03 (expkow database) Volatilization from Water: Henry LC: 1.28E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 901.6 hours (37.57 days) Half-Life from Model Lake : 1E+004 hours (416.7 days) Removal In Wastewater Treatment: Total removal: 31.49 percent Total biodegradation: 0.33 percent Total sludge adsorption: 31.11 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0414 4.58 1000 Water 6.2 4.32e+003 1000 Soil 90.9 8.64e+003 1000 Sediment 2.88 3.89e+004 0 Persistence Time: 4.7e+003 hr
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