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3-Hexyl-4-methyl-2-oxo-2H-chromen-7-yl 3-methoxybenzoate
CCCCCCc1c(c2ccc(cc2oc1=O)OC(=O)c3cccc(c3)OC)C
InChI=1S/C24H26O5/c1-4-5-6-7-11-21-16(2)20-13-12-19(15-22(20)29-24(21)26)28-23(25)17-9-8-10-18(14-17)27-3/h8-10,12-15H,4-7,11H2,1-3H3
MKJRKGUOAVMBJH-UHFFFAOYSA-N
CSID:1408197, http://www.chemspider.com/Chemical-Structure.1408197.html (accessed 01:49, May 10, 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) = 6.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.95 (Adapted Stein & Brown method) Melting Pt (deg C): 220.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.84E-011 (Modified Grain method) Subcooled liquid VP: 7.18E-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): 0.004451 log Kow used: 6.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0077733 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.91E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.810E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.88 (KowWin est) Log Kaw used: -6.392 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.272 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1484 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8481 (weeks ) Biowin4 (Primary Survey Model) : 4.0827 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7271 Biowin6 (MITI Non-Linear Model): 0.5986 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2633 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): 9.57E-007 Pa (7.18E-009 mm Hg) Log Koa (Koawin est ): 13.272 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.13 Octanol/air (Koa) model: 4.59 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.1835 E-12 cm3/molecule-sec Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.245 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.631E+004 Log Koc: 4.822 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 = 4.594 (BCF = 3.929e+004) log Kow used: 6.88 (estimated) Volatilization from Water: Henry LC: 9.91E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.173E+005 hours (4889 days) Half-Life from Model Lake : 1.28E+006 hours (5.334E+004 days) Removal In Wastewater Treatment: Total removal: 93.78 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.01 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 0.0116 0.29 1000 Water 4.35 360 1000 Soil 29.6 720 1000 Sediment 66.1 3.24e+003 0 Persistence Time: 1.18e+003 hr
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