Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
(2S)-1-{[3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-4-oxo-4H-chromen-8-yl]methyl}-2-methylpiperidinium
O=C3c4ccc(O)c(c4O\C=C3\c1ccc2OCCOc2c1)C[NH+]5[C@@H](C)CCCC5
InChI=1S/C24H25NO5/c1-15-4-2-3-9-25(15)13-18-20(26)7-6-17-23(27)19(14-30-24(17)18)16-5-8-21-22(12-16)29-11-10-28-21/h5-8,12,14-15,26H,2-4,9-11,13H2,1H3/p+1/t15-/m0/s1
PDDVWHNZUGPPBD-HNNXBMFYSA-O
CSID:5331207, http://www.chemspider.com/Chemical-Structure.5331207.html (accessed 00:31, May 6, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 549.30 (Adapted Stein & Brown method) Melting Pt (deg C): 235.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.25E-013 (Modified Grain method) Subcooled liquid VP: 1.54E-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): 188 log Kow used: 3.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1602.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.41E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.353E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.22 (KowWin est) Log Kaw used: -14.006 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.226 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0919 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0024 (months ) Biowin4 (Primary Survey Model) : 3.0470 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0881 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1389 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): 2.05E-008 Pa (1.54E-010 mm Hg) Log Koa (Koawin est ): 17.226 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 146 Octanol/air (Koa) model: 4.13E+004 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 = 585.4706 E-12 cm3/molecule-sec Half-Life = 0.018 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.154 Min Ozone Reaction: OVERALL Ozone Rate Constant = 6.060000 E-17 cm3/molecule-sec Half-Life = 0.189 Days (at 7E11 mol/cm3) Half-Life = 4.539 Hrs 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 : 2426 Log Koc: 3.385 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 = 0.943 (BCF = 8.764) log Kow used: 3.22 (estimated) Volatilization from Water: Henry LC: 2.41E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.904E+012 hours (2.043E+011 days) Half-Life from Model Lake : 5.35E+013 hours (2.229E+012 days) Removal In Wastewater Treatment: Total removal: 8.06 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.92 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 1.07e-005 0.4 1000 Water 9.87 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 0.421 1.3e+004 0 Persistence Time: 2.76e+003 hr
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