Try beta.chemspider
Methyl 5-methyl-4-{[(3-methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yl)oxy]methyl}-2-furoate
Cc1cc2c(c(c1)OCc3cc(oc3C)C(=O)OC)c4c(c(=O)o2)CCCC4
InChI=1S/C22H22O6/c1-12-8-17(26-11-14-10-19(22(24)25-3)27-13(14)2)20-15-6-4-5-7-16(15)21(23)28-18(20)9-12/h8-10H,4-7,11H2,1-3H3
YTYGAZBEEMZMDR-UHFFFAOYSA-N
CSID:1100232, http://www.chemspider.com/Chemical-Structure.1100232.html (accessed 13:40, May 11, 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) = 4.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.19 (Adapted Stein & Brown method) Melting Pt (deg C): 216.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-010 (Modified Grain method) Subcooled liquid VP: 1.61E-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): 0.2215 log Kow used: 4.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.21487 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.96E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.271E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.98 (KowWin est) Log Kaw used: -7.693 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.673 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1551 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4267 (weeks-months) Biowin4 (Primary Survey Model) : 3.6940 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5884 Biowin6 (MITI Non-Linear Model): 0.3814 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2390 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): 2.15E-006 Pa (1.61E-008 mm Hg) Log Koa (Koawin est ): 12.673 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.4 Octanol/air (Koa) model: 1.16 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.981 Mackay model : 0.991 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.0291 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.632 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 Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.235E+004 Log Koc: 4.349 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 = 3.131 (BCF = 1353) log Kow used: 4.98 (estimated) Volatilization from Water: Henry LC: 4.96E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.308E+006 hours (9.618E+004 days) Half-Life from Model Lake : 2.518E+007 hours (1.049E+006 days) Removal In Wastewater Treatment: Total removal: 77.06 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.38 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 0.000866 0.0253 1000 Water 11.9 900 1000 Soil 62 1.8e+003 1000 Sediment 26.1 8.1e+003 0 Persistence Time: 1.4e+003 hr
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