Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
(2E)-3-(1-{(2R)-3-[Butyl(methyl)amino]-2-hydroxypropyl}-1H-indol-3-yl)-1-(3,4-dimethoxyphenyl)-2-propen-1-one
O=C(c1ccc(OC)c(OC)c1)\C=C\c3c2ccccc2n(c3)C[C@H](O)CN(CCCC)C
InChI=1S/C27H34N2O4/c1-5-6-15-28(2)18-22(30)19-29-17-21(23-9-7-8-10-24(23)29)11-13-25(31)20-12-14-26(32-3)27(16-20)33-4/h7-14,16-17,22,30H,5-6,15,18-19H2,1-4H3/b13-11+/t22-/m1/s1
XKWCTPCDMGHMSE-UFSNDUKISA-N
CSID:7816572, http://www.chemspider.com/Chemical-Structure.7816572.html (accessed 06:03, Jul 9, 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) = 4.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 577.42 (Adapted Stein & Brown method) Melting Pt (deg C): 248.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.79E-015 (Modified Grain method) Subcooled liquid VP: 7.52E-013 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): 5.392 log Kow used: 4.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.1512 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.13E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.068E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.03 (KowWin est) Log Kaw used: -17.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.090 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8656 Biowin2 (Non-Linear Model) : 0.8010 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2682 (weeks-months) Biowin4 (Primary Survey Model) : 3.4402 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2323 Biowin6 (MITI Non-Linear Model): 0.0242 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7243 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): 1E-010 Pa (7.52E-013 mm Hg) Log Koa (Koawin est ): 21.090 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.99E+004 Octanol/air (Koa) model: 3.02E+008 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 = 286.0633 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 288.7233 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 26.921 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 26.673 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 : 4.829E+004 Log Koc: 4.684 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 = 0.917 (BCF = 8.258) log Kow used: 4.03 (estimated) Volatilization from Water: Henry LC: 2.13E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.835E+015 hours (2.431E+014 days) Half-Life from Model Lake : 6.365E+016 hours (2.652E+015 days) Removal In Wastewater Treatment: Total removal: 31.45 percent Total biodegradation: 0.33 percent Total sludge adsorption: 31.12 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 3.03e-006 0.868 1000 Water 10.9 900 1000 Soil 86.3 1.8e+003 1000 Sediment 2.76 8.1e+003 0 Persistence Time: 1.89e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight