Try beta.chemspider
- 1 of 2 defined stereocentres
(4S)-7-Chloro-4-ethyl-4-hydroxy-7,8-dihydro-1H-pyrano[3,4-f]indolizine-3,6,10(4H)-trione
O=C3C=1N(C(=O)\C2=C(/C=1)[C@](O)(C(=O)OC2)CC)CC3Cl
InChI=1S/C13H12ClNO5/c1-2-13(19)7-3-9-10(16)8(14)4-15(9)11(17)6(7)5-20-12(13)18/h3,8,19H,2,4-5H2,1H3/t8?,13-/m0/s1
YNXWNUDKQUAYNE-RLROJCQXSA-N
CSID:8442148, http://www.chemspider.com/Chemical-Structure.8442148.html (accessed 00:40, May 13, 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) = -1.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.88 (Adapted Stein & Brown method) Melting Pt (deg C): 209.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.41E-012 (Modified Grain method) Subcooled liquid VP: 3.08E-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): 5.311e+005 log Kow used: -1.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2939e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.75E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.515E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.90 (KowWin est) Log Kaw used: -12.145 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.245 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7017 Biowin2 (Non-Linear Model) : 0.8210 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2195 (months ) Biowin4 (Primary Survey Model) : 3.5764 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5912 Biowin6 (MITI Non-Linear Model): 0.2105 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6284 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): 4.11E-008 Pa (3.08E-010 mm Hg) Log Koa (Koawin est ): 10.245 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 73.1 Octanol/air (Koa) model: 0.00432 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.257 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 167.2837 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.767 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 63.180000 E-17 cm3/molecule-sec Half-Life = 0.018 Days (at 7E11 mol/cm3) Half-Life = 26.120 Min 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 : 10 Log Koc: 1.000 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: -1.90 (estimated) Volatilization from Water: Henry LC: 1.75E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.773E+010 hours (2.405E+009 days) Half-Life from Model Lake : 6.297E+011 hours (2.624E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.000782 0.339 1000 Water 49.7 1.44e+003 1000 Soil 50.2 2.88e+003 1000 Sediment 0.0966 1.3e+004 0 Persistence Time: 1.14e+003 hr
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