Try beta.chemspider
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- 1 of 1 defined stereocentres
6-({(2R)-2-[(7-Methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-9-yl)oxy]propanoyl}amino)hexanoate
Cc1cc2c(c(c1)O[C@H](C)C(=O)NCCCCCC(=O)[O-])c3c(c(=O)o2)CCC3
InChI=1S/C22H27NO6/c1-13-11-17(20-15-7-6-8-16(15)22(27)29-18(20)12-13)28-14(2)21(26)23-10-5-3-4-9-19(24)25/h11-12,14H,3-10H2,1-2H3,(H,23,26)(H,24,25)/p-1/t14-/m1/s1
MMALLEVOGHZDKX-CQSZACIVSA-M
CSID:1388323, http://www.chemspider.com/Chemical-Structure.1388323.html (accessed 01:05, Jul 7, 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) = 3.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 624.45 (Adapted Stein & Brown method) Melting Pt (deg C): 270.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.35E-014 (Modified Grain method) Subcooled liquid VP: 1.69E-011 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): 1.494 log Kow used: 3.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.545 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.72E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.184E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.87 (KowWin est) Log Kaw used: -14.715 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.585 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2000 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6296 (weeks-months) Biowin4 (Primary Survey Model) : 4.0971 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6784 Biowin6 (MITI Non-Linear Model): 0.5124 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2333 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): 2.25E-009 Pa (1.69E-011 mm Hg) Log Koa (Koawin est ): 18.585 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.33E+003 Octanol/air (Koa) model: 9.44E+005 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 = 192.1804 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.668 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 : 1509 Log Koc: 3.179 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: 3.87 (estimated) Volatilization from Water: Henry LC: 4.72E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.485E+013 hours (1.036E+012 days) Half-Life from Model Lake : 2.711E+014 hours (1.13E+013 days) Removal In Wastewater Treatment: Total removal: 24.50 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.23 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 3.33e-005 0.0253 1000 Water 11.3 900 1000 Soil 86.7 1.8e+003 1000 Sediment 1.96 8.1e+003 0 Persistence Time: 1.83e+003 hr
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