7-Chloro-4-methyl-2-vinyl-3,4,5,6-tetrahydrothieno[4,3,2-ef][3]benzazepine
CN1CCc2c(ccc3c2c(c(s3)C=C)C1)Cl
InChI=1S/C14H14ClNS/c1-3-12-10-8-16(2)7-6-9-11(15)4-5-13(17-12)14(9)10/h3-5H,1,6-8H2,2H3
WKXSXFYQPCWZOS-UHFFFAOYSA-N
CSID:112201, http://www.chemspider.com/Chemical-Structure.112201.html (accessed 00:35, Mar 29, 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) = 4.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 370.52 (Adapted Stein & Brown method) Melting Pt (deg C): 138.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.05E-006 (Modified Grain method) Subcooled liquid VP: 4.28E-005 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): 2.242 log Kow used: 4.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.3678 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.89E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.722E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.50 (KowWin est) Log Kaw used: -5.928 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.428 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2890 Biowin2 (Non-Linear Model) : 0.0121 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0800 (months ) Biowin4 (Primary Survey Model) : 2.9453 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2075 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3812 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): 0.00571 Pa (4.28E-005 mm Hg) Log Koa (Koawin est ): 10.428 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000526 Octanol/air (Koa) model: 0.00658 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0186 Mackay model : 0.0404 Octanol/air (Koa) model: 0.345 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 152.7803 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.840 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.0295 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.096E+004 Log Koc: 4.612 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 = 2.766 (BCF = 583.5) log Kow used: 4.50 (estimated) Volatilization from Water: Henry LC: 2.89E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.291E+004 hours (1371 days) Half-Life from Model Lake : 3.591E+005 hours (1.496E+004 days) Removal In Wastewater Treatment: Total removal: 56.03 percent Total biodegradation: 0.52 percent Total sludge adsorption: 55.51 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 0.0296 1.49 1000 Water 10.9 1.44e+003 1000 Soil 78.3 2.88e+003 1000 Sediment 10.8 1.3e+004 0 Persistence Time: 2.01e+003 hr
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