Try beta.chemspider
- Double-bond stereo
(2E)-3-{1-[3-(Dipropylamino)-2-hydroxypropyl]-1H-indol-3-yl}-1-(2-thienyl)-2-propen-1-one
CCCN(CCC)CC(Cn1cc(c2c1cccc2)/C=C/C(=O)c3cccs3)O
InChI=1S/C24H30N2O2S/c1-3-13-25(14-4-2)17-20(27)18-26-16-19(21-8-5-6-9-22(21)26)11-12-23(28)24-10-7-15-29-24/h5-12,15-16,20,27H,3-4,13-14,17-18H2,1-2H3/b12-11+
CSTHDURPBCRABU-VAWYXSNFSA-N
CSID:10009909, http://www.chemspider.com/Chemical-Structure.10009909.html (accessed 18:14, Apr 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) = 4.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.44 (Adapted Stein & Brown method) Melting Pt (deg C): 234.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.55E-014 (Modified Grain method) Subcooled liquid VP: 6.47E-012 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): 2.592 log Kow used: 4.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.388 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.38E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.399E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.70 (KowWin est) Log Kaw used: -14.747 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.447 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5124 Biowin2 (Non-Linear Model) : 0.0124 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1745 (months ) Biowin4 (Primary Survey Model) : 3.0746 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0095 Biowin6 (MITI Non-Linear Model): 0.0082 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5774 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): 8.63E-010 Pa (6.47E-012 mm Hg) Log Koa (Koawin est ): 19.447 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.48E+003 Octanol/air (Koa) model: 6.87E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 285.4572 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 288.1172 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 26.978 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 26.729 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 785.828 Min (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.781E+004 Log Koc: 4.990 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 = 1.430 (BCF = 26.91) log Kow used: 4.70 (estimated) Volatilization from Water: Henry LC: 4.38E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.709E+013 hours (1.129E+012 days) Half-Life from Model Lake : 2.955E+014 hours (1.231E+013 days) Removal In Wastewater Treatment: Total removal: 65.98 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.39 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 3.96e-005 0.869 1000 Water 7.18 1.44e+003 1000 Soil 81.6 2.88e+003 1000 Sediment 11.2 1.3e+004 0 Persistence Time: 3.21e+003 hr
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