Try beta.chemspider
8-Methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl N-{[(2-methyl-2-propanyl)oxy]carbonyl}isoleucinate
CCC(C)C(C(=O)Oc1ccc2c3ccc(cc3c(=O)oc2c1C)OC)NC(=O)OC(C)(C)C
InChI=1S/C26H31NO7/c1-8-14(2)21(27-25(30)34-26(4,5)6)24(29)32-20-12-11-18-17-10-9-16(31-7)13-19(17)23(28)33-22(18)15(20)3/h9-14,21H,8H2,1-7H3,(H,27,30)
ZITYTRBUWDXMEU-UHFFFAOYSA-N
CSID:3010828, http://www.chemspider.com/Chemical-Structure.3010828.html (accessed 05:06, Jun 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) = 5.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.60 (Adapted Stein & Brown method) Melting Pt (deg C): 223.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49E-011 (Modified Grain method) Subcooled liquid VP: 2E-009 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): 0.008911 log Kow used: 5.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16392 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.033E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.97 (KowWin est) Log Kaw used: -9.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.309 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8999 Biowin2 (Non-Linear Model) : 0.9976 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1250 (months ) Biowin4 (Primary Survey Model) : 3.7455 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2101 Biowin6 (MITI Non-Linear Model): 0.0387 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2725 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): 2.67E-007 Pa (2E-009 mm Hg) Log Koa (Koawin est ): 15.309 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.3 Octanol/air (Koa) model: 500 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 289.9803 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.557 Min Ozone Reaction: OVERALL Ozone Rate Constant = 7.365000 E-17 cm3/molecule-sec Half-Life = 0.156 Days (at 7E11 mol/cm3) Half-Life = 3.734 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.982E+004 Log Koc: 4.474 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 = 3.898 (BCF = 7905) log Kow used: 5.97 (estimated) Volatilization from Water: Henry LC: 1.12E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.133E+008 hours (4.72E+006 days) Half-Life from Model Lake : 1.236E+009 hours (5.149E+007 days) Removal In Wastewater Treatment: Total removal: 92.02 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.25 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 0.00606 0.716 1000 Water 2.91 1.44e+003 1000 Soil 42 2.88e+003 1000 Sediment 55.1 1.3e+004 0 Persistence Time: 4.1e+003 hr
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