Try beta.chemspider
- 1 of 1 defined stereocentres
1-(2-Methyl-2-propanyl) 2-(4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl) (2R)-1,2-pyrrolidinedicarboxylate
CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)Oc2ccc3c(c2)oc(=O)c4c3CCC4
InChI=1S/C22H25NO6/c1-22(2,3)29-21(26)23-11-5-8-17(23)20(25)27-13-9-10-15-14-6-4-7-16(14)19(24)28-18(15)12-13/h9-10,12,17H,4-8,11H2,1-3H3/t17-/m1/s1
NBJMBGBVNTWYBK-QGZVFWFLSA-N
CSID:5029126, http://www.chemspider.com/Chemical-Structure.5029126.html (accessed 04:55, 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) = 4.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.56 (Adapted Stein & Brown method) Melting Pt (deg C): 192.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.87E-010 (Modified Grain method) Subcooled liquid VP: 5.04E-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): 0.7854 log Kow used: 4.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.2054 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.27E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.936E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.21 (KowWin est) Log Kaw used: -7.591 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.801 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8013 Biowin2 (Non-Linear Model) : 0.9917 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3380 (weeks-months) Biowin4 (Primary Survey Model) : 3.7695 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3860 Biowin6 (MITI Non-Linear Model): 0.1345 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2944 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): 6.72E-006 Pa (5.04E-008 mm Hg) Log Koa (Koawin est ): 11.801 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.446 Octanol/air (Koa) model: 0.155 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.942 Mackay model : 0.973 Octanol/air (Koa) model: 0.925 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 228.9557 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.561 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 35.032501 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 47.106 Min Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6511 Log Koc: 3.814 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 = 2.541 (BCF = 347.4) log Kow used: 4.21 (estimated) Volatilization from Water: Henry LC: 6.27E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.866E+006 hours (7.776E+004 days) Half-Life from Model Lake : 2.036E+007 hours (8.483E+005 days) Removal In Wastewater Treatment: Total removal: 40.46 percent Total biodegradation: 0.40 percent Total sludge adsorption: 40.06 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 0.0162 0.462 1000 Water 15.5 900 1000 Soil 78.6 1.8e+003 1000 Sediment 5.95 8.1e+003 0 Persistence Time: 1.21e+003 hr
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