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1-[4-(Hexyloxy)phenyl]-2-(3-methoxypropyl)-6,7-dimethyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CCCCCCOc1ccc(cc1)C2c3c(=O)c4cc(c(cc4oc3C(=O)N2CCCOC)C)C
InChI=1S/C29H35NO5/c1-5-6-7-8-16-34-22-12-10-21(11-13-22)26-25-27(31)23-17-19(2)20(3)18-24(23)35-28(25)29(32)30(26)14-9-15-33-4/h10-13,17-18,26H,5-9,14-16H2,1-4H3
YLBGVIJBKQKSQN-UHFFFAOYSA-N
CSID:3893929, http://www.chemspider.com/Chemical-Structure.3893929.html (accessed 16:14, May 23, 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) = 5.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 618.92 (Adapted Stein & Brown method) Melting Pt (deg C): 268.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.04E-014 (Modified Grain method) Subcooled liquid VP: 2.36E-011 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): 0.008957 log Kow used: 5.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0021039 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.77E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.536E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.91 (KowWin est) Log Kaw used: -13.558 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.468 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8714 Biowin2 (Non-Linear Model) : 0.9262 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0908 (months ) Biowin4 (Primary Survey Model) : 3.6184 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4462 Biowin6 (MITI Non-Linear Model): 0.1265 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5769 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): 3.15E-009 Pa (2.36E-011 mm Hg) Log Koa (Koawin est ): 19.468 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 953 Octanol/air (Koa) model: 7.21E+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 = 154.1878 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.832 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 Hrs 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 : 6.043E+004 Log Koc: 4.781 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 = 2.010 (BCF = 102.2) log Kow used: 5.91 (estimated) Volatilization from Water: Henry LC: 6.77E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.89E+012 hours (7.875E+010 days) Half-Life from Model Lake : 2.062E+013 hours (8.591E+011 days) Removal In Wastewater Treatment: Total removal: 91.73 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.96 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 0.000127 1.24 1000 Water 2.63 1.44e+003 1000 Soil 51.7 2.88e+003 1000 Sediment 45.6 1.3e+004 0 Persistence Time: 5.06e+003 hr
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