Try beta.chemspider
- 1 of 1 defined stereocentres
N-{[(7-Methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-9-yl)oxy]acetyl}-L-aspartic acid
O=C(O)C[C@@H](C(=O)O)NC(=O)COc3c\1c(OC(=O)/C2=C/1CCC2)cc(c3)C
InChI=1S/C19H19NO8/c1-9-5-13(27-8-15(21)20-12(18(24)25)7-16(22)23)17-10-3-2-4-11(10)19(26)28-14(17)6-9/h5-6,12H,2-4,7-8H2,1H3,(H,20,21)(H,22,23)(H,24,25)/t12-/m0/s1
KYVDABVJLWBRJP-LBPRGKRZSA-N
CSID:5432594, http://www.chemspider.com/Chemical-Structure.5432594.html (accessed 03:45, Jul 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
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 660.47 (Adapted Stein & Brown method) Melting Pt (deg C): 287.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.31E-015 (Modified Grain method) Subcooled liquid VP: 1.89E-012 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): 508.6 log Kow used: 0.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2452.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.26E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.327E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.99 (KowWin est) Log Kaw used: -19.034 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.024 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2785 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0210 (weeks ) Biowin4 (Primary Survey Model) : 4.5001 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7469 Biowin6 (MITI Non-Linear Model): 0.5561 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0449 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.52E-010 Pa (1.89E-012 mm Hg) Log Koa (Koawin est ): 20.024 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.19E+004 Octanol/air (Koa) model: 2.59E+007 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 = 185.9558 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.690 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1064.699951 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.550 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 : 718.6 Log Koc: 2.856 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: 0.99 (estimated) Volatilization from Water: Henry LC: 2.26E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.112E+017 hours (2.13E+016 days) Half-Life from Model Lake : 5.577E+018 hours (2.324E+017 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 4.99e-008 0.0253 1000 Water 34.7 360 1000 Soil 65.3 720 1000 Sediment 0.0693 3.24e+003 0 Persistence Time: 609 hr
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