Try beta.chemspider
- Double-bond stereo
2-({1-[(2E)-3-(2-Furyl)-2-propenoyl]-4-piperidinyl}methyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
c1cc2cccc3c2c(c1)C(=O)N(C3=O)CC4CCN(CC4)C(=O)/C=C/c5ccco5
InChI=1S/C25H22N2O4/c28-22(10-9-19-6-3-15-31-19)26-13-11-17(12-14-26)16-27-24(29)20-7-1-4-18-5-2-8-21(23(18)20)25(27)30/h1-10,15,17H,11-14,16H2/b10-9+
RRQQTYOEGGODHT-MDZDMXLPSA-N
CSID:4506685, http://www.chemspider.com/Chemical-Structure.4506685.html (accessed 07:05, May 22, 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) = 4.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 662.98 (Adapted Stein & Brown method) Melting Pt (deg C): 288.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92E-015 (Modified Grain method) Subcooled liquid VP: 1.62E-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): 0.07153 log Kow used: 4.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.30875 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.18E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.464E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.02 (KowWin est) Log Kaw used: -14.674 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.694 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7604 Biowin2 (Non-Linear Model) : 0.4538 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2290 (months ) Biowin4 (Primary Survey Model) : 3.4552 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1672 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1523 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): 2.16E-010 Pa (1.62E-012 mm Hg) Log Koa (Koawin est ): 18.694 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.39E+004 Octanol/air (Koa) model: 1.21E+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 = 116.6825 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 119.3425 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.100 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.075 Hrs (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 = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! 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 : 1.191E+005 Log Koc: 5.076 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 = 2.394 (BCF = 247.8) log Kow used: 4.02 (estimated) Volatilization from Water: Henry LC: 5.18E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.301E+013 hours (9.588E+011 days) Half-Life from Model Lake : 2.51E+014 hours (1.046E+013 days) Removal In Wastewater Treatment: Total removal: 30.99 percent Total biodegradation: 0.33 percent Total sludge adsorption: 30.66 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 0.000277 2.03 1000 Water 8.49 1.44e+003 1000 Soil 88.8 2.88e+003 1000 Sediment 2.67 1.3e+004 0 Persistence Time: 2.92e+003 hr
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