Try beta.chemspider
- Double-bond stereo
4-[(3E)-3-[(5-Bromo-2-thienyl)methylene]-1,1'-bi(1-cyclopenten-1-yl)-2-yl]morpholine
c1cc(sc1/C=C/2\CCC(=C2N3CCOCC3)C4=CCCC4)Br
InChI=1S/C19H22BrNOS/c20-18-8-6-16(23-18)13-15-5-7-17(14-3-1-2-4-14)19(15)21-9-11-22-12-10-21/h3,6,8,13H,1-2,4-5,7,9-12H2/b15-13+
SLEGUAPQQXIDKV-FYWRMAATSA-N
CSID:1741301, http://www.chemspider.com/Chemical-Structure.1741301.html (accessed 04:32, May 16, 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) = 6.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.34 (Adapted Stein & Brown method) Melting Pt (deg C): 189.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.14E-009 (Modified Grain method) Subcooled liquid VP: 4.82E-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): 0.1351 log Kow used: 6.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.116 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.493E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.34 (KowWin est) Log Kaw used: -6.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.707 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1022 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9326 (months ) Biowin4 (Primary Survey Model) : 2.8304 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1653 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9140 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): 6.43E-005 Pa (4.82E-007 mm Hg) Log Koa (Koawin est ): 12.707 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0467 Octanol/air (Koa) model: 1.25 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.628 Mackay model : 0.789 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 369.5195 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.841 Min Ozone Reaction: OVERALL Ozone Rate Constant = 418.063751 E-17 cm3/molecule-sec Half-Life = 0.003 Days (at 7E11 mol/cm3) Half-Life = 3.947 Min 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 : 1E+005 Log Koc: 5.000 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 = 4.179 (BCF = 1.509e+004) log Kow used: 6.34 (estimated) Volatilization from Water: Henry LC: 1.05E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.105E+005 hours (4602 days) Half-Life from Model Lake : 1.205E+006 hours (5.021E+004 days) Removal In Wastewater Treatment: Total removal: 93.17 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.39 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 0.000686 0.0601 1000 Water 2.2 1.44e+003 1000 Soil 33.4 2.88e+003 1000 Sediment 64.4 1.3e+004 0 Persistence Time: 4.18e+003 hr
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