Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
3-[(1S)-1-(3-Ethoxyphenyl)-6,7-dimethyl-3,9-dioxo-3,9-dihydrochromeno[2,3-c]pyrrol-2(1H)-yl]-N,N-dimethyl-1-propanaminium
CCOc1cccc(c1)[C@H]2c3c(=O)c4cc(c(cc4oc3C(=O)N2CCC[NH+](C)C)C)C
InChI=1S/C26H30N2O4/c1-6-31-19-10-7-9-18(15-19)23-22-24(29)20-13-16(2)17(3)14-21(20)32-25(22)26(30)28(23)12-8-11-27(4)5/h7,9-10,13-15,23H,6,8,11-12H2,1-5H3/p+1/t23-/m0/s1
QXNAVMIBCPMVEE-QHCPKHFHSA-O
CSID:1605257, http://www.chemspider.com/Chemical-Structure.1605257.html (accessed 05:12, 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) = 3.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 583.33 (Adapted Stein & Brown method) Melting Pt (deg C): 251.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.87E-013 (Modified Grain method) Subcooled liquid VP: 2E-010 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): 0.8443 log Kow used: 3.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.6288 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.24E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.652E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.92 (KowWin est) Log Kaw used: -15.423 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.343 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9256 Biowin2 (Non-Linear Model) : 0.9245 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6415 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1332 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2908 Biowin6 (MITI Non-Linear Model): 0.0423 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2603 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): 2.67E-008 Pa (2E-010 mm Hg) Log Koa (Koawin est ): 19.343 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 112 Octanol/air (Koa) model: 5.41E+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 = 239.0990 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.537 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 : 6.292E+004 Log Koc: 4.799 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 = 1.475 (BCF = 29.87) log Kow used: 3.92 (estimated) Volatilization from Water: Henry LC: 9.24E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.321E+014 hours (5.504E+012 days) Half-Life from Model Lake : 1.441E+015 hours (6.004E+013 days) Removal In Wastewater Treatment: Total removal: 26.55 percent Total biodegradation: 0.29 percent Total sludge adsorption: 26.26 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 1.18e-007 0.879 1000 Water 4.14 4.32e+003 1000 Soil 94.4 8.64e+003 1000 Sediment 1.43 3.89e+004 0 Persistence Time: 8.05e+003 hr
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