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3-Methyl-2,3,4,5-tetrahydro-1H-dibenzo[2,3:6,7]thiepino[4,5-d]azepine-7-carbonitrile
CN1CCC2=C(CC1)c3cc(ccc3Sc4c2cccc4)C#N
InChI=1S/C20H18N2S/c1-22-10-8-15-16(9-11-22)18-12-14(13-21)6-7-20(18)23-19-5-3-2-4-17(15)19/h2-7,12H,8-11H2,1H3
AGBTZJDOBMDLPR-UHFFFAOYSA-N
CSID:168333, http://www.chemspider.com/Chemical-Structure.168333.html (accessed 05:55, Jun 1, 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) = 5.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.55 (Adapted Stein & Brown method) Melting Pt (deg C): 192.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.93E-009 (Modified Grain method) Subcooled liquid VP: 3.38E-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): 0.1262 log Kow used: 5.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.48007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.25E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.969E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.28 (KowWin est) Log Kaw used: -9.036 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.316 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6977 Biowin2 (Non-Linear Model) : 0.7126 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1583 (months ) Biowin4 (Primary Survey Model) : 3.0351 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1116 Biowin6 (MITI Non-Linear Model): 0.0042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4664 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): 4.51E-005 Pa (3.38E-007 mm Hg) Log Koa (Koawin est ): 14.316 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0666 Octanol/air (Koa) model: 50.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.706 Mackay model : 0.842 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 214.8357 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.597 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1064.699951 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.550 Min Fraction sorbed to airborne particulates (phi): 0.774 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.272E+005 Log Koc: 5.515 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 = 3.369 (BCF = 2338) log Kow used: 5.28 (estimated) Volatilization from Water: Henry LC: 2.25E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.643E+007 hours (1.935E+006 days) Half-Life from Model Lake : 5.066E+008 hours (2.111E+007 days) Removal In Wastewater Treatment: Total removal: 84.79 percent Total biodegradation: 0.72 percent Total sludge adsorption: 84.07 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 0.0002 0.0253 1000 Water 5.81 1.44e+003 1000 Soil 62 2.88e+003 1000 Sediment 32.2 1.3e+004 0 Persistence Time: 3.19e+003 hr
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