Try beta.chemspider
1-[4-(4-Fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-(2-furyl)-2-propen-1-one
c1cc(oc1)C=CC(=O)c2ccc3c(c2)C4C=CCC4C(N3)c5ccc(cc5)F
InChI=1S/C25H20FNO2/c26-18-9-6-16(7-10-18)25-21-5-1-4-20(21)22-15-17(8-12-23(22)27-25)24(28)13-11-19-3-2-14-29-19/h1-4,6-15,20-21,25,27H,5H2
RTGMSFHSMQAQSM-UHFFFAOYSA-N
CSID:2618905, http://www.chemspider.com/Chemical-Structure.2618905.html (accessed 04:38, 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) = 5.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.13 (Adapted Stein & Brown method) Melting Pt (deg C): 210.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.65E-010 (Modified Grain method) Subcooled liquid VP: 3.44E-008 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): 0.04407 log Kow used: 5.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.044351 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.90E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.200E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.77 (KowWin est) Log Kaw used: -9.393 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.163 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4182 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7082 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1060 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3375 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2109 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): 4.59E-006 Pa (3.44E-008 mm Hg) Log Koa (Koawin est ): 15.163 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.654 Octanol/air (Koa) model: 357 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.959 Mackay model : 0.981 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 190.7150 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 193.3750 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.673 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.664 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 21.049999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 22.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.307 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.245 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.042E+006 Log Koc: 6.018 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 = 2.907 (BCF = 806.8) log Kow used: 5.78 (estimated) Volatilization from Water: Henry LC: 9.9E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.161E+008 hours (4.838E+006 days) Half-Life from Model Lake : 1.267E+009 hours (5.278E+007 days) Removal In Wastewater Treatment: Total removal: 90.87 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.11 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 0.000369 0.663 1000 Water 1.56 4.32e+003 1000 Soil 63.5 8.64e+003 1000 Sediment 34.9 3.89e+004 0 Persistence Time: 1.16e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight