Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
(2S)-2-{[(4-Oxo-3-phenoxy-4H-chromen-7-yl)oxy]carbonyl}pyrrolidinium
O=C(Oc3ccc2c(O/C=C(/Oc1ccccc1)C2=O)c3)[C@H]4[NH2+]CCC4
InChI=1S/C20H17NO5/c22-19-15-9-8-14(26-20(23)16-7-4-10-21-16)11-17(15)24-12-18(19)25-13-5-2-1-3-6-13/h1-3,5-6,8-9,11-12,16,21H,4,7,10H2/p+1/t16-/m0/s1
BCDZFRFUONYLNC-INIZCTEOSA-O
CSID:5430723, http://www.chemspider.com/Chemical-Structure.5430723.html (accessed 09:55, May 12, 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) = 2.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.10 (Adapted Stein & Brown method) Melting Pt (deg C): 206.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.43E-010 (Modified Grain method) Subcooled liquid VP: 6.15E-008 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): 435.2 log Kow used: 2.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2705.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.33E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.893E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.52 (KowWin est) Log Kaw used: -8.752 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.272 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8278 Biowin2 (Non-Linear Model) : 0.9669 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5201 (weeks-months) Biowin4 (Primary Survey Model) : 3.6631 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4958 Biowin6 (MITI Non-Linear Model): 0.1079 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1596 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): 8.2E-006 Pa (6.15E-008 mm Hg) Log Koa (Koawin est ): 11.272 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.366 Octanol/air (Koa) model: 0.0459 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.93 Mackay model : 0.967 Octanol/air (Koa) model: 0.786 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 293.0596 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.278 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.860000 E-17 cm3/molecule-sec Half-Life = 0.616 Days (at 7E11 mol/cm3) Half-Life = 14.787 Hrs Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 280.9 Log Koc: 2.449 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.126E-003 L/mol-sec Kb Half-Life at pH 8: 10.330 years Kb Half-Life at pH 7: 103.298 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.241 (BCF = 17.43) log Kow used: 2.52 (estimated) Volatilization from Water: Henry LC: 4.33E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.535E+007 hours (1.056E+006 days) Half-Life from Model Lake : 2.765E+008 hours (1.152E+007 days) Removal In Wastewater Treatment: Total removal: 3.15 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.05 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 0.00618 0.827 1000 Water 16.9 900 1000 Soil 83 1.8e+003 1000 Sediment 0.144 8.1e+003 0 Persistence Time: 1.49e+003 hr
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