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6-Methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl 3-methoxybenzoate
Cc1c(ccc2c1oc(=O)c3c2CCC3)OC(=O)c4cccc(c4)OC
InChI=1S/C21H18O5/c1-12-18(25-20(22)13-5-3-6-14(11-13)24-2)10-9-16-15-7-4-8-17(15)21(23)26-19(12)16/h3,5-6,9-11H,4,7-8H2,1-2H3
OXQFGGUKXYXSHO-UHFFFAOYSA-N
CSID:1408262, http://www.chemspider.com/Chemical-Structure.1408262.html (accessed 08:11, May 2, 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) = 5.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.47 (Adapted Stein & Brown method) Melting Pt (deg C): 206.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.74E-010 (Modified Grain method) Subcooled liquid VP: 4.01E-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): 0.3283 log Kow used: 5.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.44555 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.55E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.656E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.00 (KowWin est) Log Kaw used: -7.198 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.198 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1157 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5723 (weeks-months) Biowin4 (Primary Survey Model) : 3.8087 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7028 Biowin6 (MITI Non-Linear Model): 0.5946 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0262 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): 5.35E-006 Pa (4.01E-008 mm Hg) Log Koa (Koawin est ): 12.198 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.561 Octanol/air (Koa) model: 0.387 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.953 Mackay model : 0.978 Octanol/air (Koa) model: 0.969 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.9863 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.027 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): 0.966 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7483 Log Koc: 3.874 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 = 3.153 (BCF = 1423) log Kow used: 5.00 (estimated) Volatilization from Water: Henry LC: 1.55E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.07E+005 hours (2.946E+004 days) Half-Life from Model Lake : 7.713E+006 hours (3.214E+005 days) Removal In Wastewater Treatment: Total removal: 77.70 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.02 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 0.000865 0.0255 1000 Water 11.7 900 1000 Soil 61.4 1.8e+003 1000 Sediment 26.9 8.1e+003 0 Persistence Time: 1.41e+003 hr
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