Try beta.chemspider
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- 1 of 1 defined stereocentres
3-[4-(2-{[(1R)-1-(Carboxymethyl)-2,3-dihydro-1H-inden-5-yl]oxy}ethyl)-5-methyl-1,3-oxazol-2-yl]-N,N,N-trimethylanilinium
O=C(O)C[C@@H]4c3c(cc(OCCc1nc(oc1C)c2cc(ccc2)[N+](C)(C)C)cc3)CC4
InChI=1S/C26H30N2O4/c1-17-24(27-26(32-17)20-6-5-7-21(14-20)28(2,3)4)12-13-31-22-10-11-23-18(15-22)8-9-19(23)16-25(29)30/h5-7,10-11,14-15,19H,8-9,12-13,16H2,1-4H3/p+1/t19-/m1/s1
GWWNROJAAWAHDU-LJQANCHMSA-O
CSID:8350504, http://www.chemspider.com/Chemical-Structure.8350504.html (accessed 05:11, 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) = 1.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 722.99 (Adapted Stein & Brown method) Melting Pt (deg C): 316.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.1E-017 (Modified Grain method) Subcooled liquid VP: 4.03E-014 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): 349.9 log Kow used: 1.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.083124 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.50E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.440E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.31 (KowWin est) Log Kaw used: -20.212 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.522 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3749 Biowin2 (Non-Linear Model) : 0.0081 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4429 (weeks-months) Biowin4 (Primary Survey Model) : 3.4581 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2211 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1553 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): 5.37E-012 Pa (4.03E-014 mm Hg) Log Koa (Koawin est ): 21.522 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.58E+005 Octanol/air (Koa) model: 8.17E+008 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 = 286.8635 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.846 Min Ozone Reaction: OVERALL Ozone Rate Constant = 11.443750 E-17 cm3/molecule-sec Half-Life = 0.100 Days (at 7E11 mol/cm3) Half-Life = 2.403 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 : 2.112E+004 Log Koc: 4.325 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 = 0.500 (BCF = 3.162) log Kow used: 1.31 (estimated) Volatilization from Water: Henry LC: 1.5E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.146E+018 hours (3.394E+017 days) Half-Life from Model Lake : 8.886E+019 hours (3.703E+018 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 1.01e-007 0.652 1000 Water 36.3 900 1000 Soil 63.6 1.8e+003 1000 Sediment 0.0839 8.1e+003 0 Persistence Time: 1.13e+003 hr
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