Try beta.chemspider
Ethyl 3-(7-butoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoate
CCCCOc1ccc2c(c(c(=O)oc2c1)CCC(=O)OCC)C
InChI=1S/C19H24O5/c1-4-6-11-23-14-7-8-15-13(3)16(9-10-18(20)22-5-2)19(21)24-17(15)12-14/h7-8,12H,4-6,9-11H2,1-3H3
ROFQNMWXRUDQNS-UHFFFAOYSA-N
CSID:1384884, http://www.chemspider.com/Chemical-Structure.1384884.html (accessed 19:12, Apr 24, 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) = 4.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.40 (Adapted Stein & Brown method) Melting Pt (deg C): 172.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-008 (Modified Grain method) Subcooled liquid VP: 4.8E-007 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): 0.7894 log Kow used: 4.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.37824 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]: 7.978E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.68 (KowWin est) Log Kaw used: -6.392 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.072 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1780 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9853 (weeks ) Biowin4 (Primary Survey Model) : 4.1723 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9283 Biowin6 (MITI Non-Linear Model): 0.8948 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6710 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): 6.4E-005 Pa (4.8E-007 mm Hg) Log Koa (Koawin est ): 11.072 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0469 Octanol/air (Koa) model: 0.029 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.629 Mackay model : 0.789 Octanol/air (Koa) model: 0.699 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 74.9981 E-12 cm3/molecule-sec Half-Life = 0.143 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.711 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): 0.709 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3238 Log Koc: 3.510 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 = 2.907 (BCF = 807.2) log Kow used: 4.68 (estimated) Volatilization from Water: Henry LC: 9.91E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.077E+005 hours (4488 days) Half-Life from Model Lake : 1.175E+006 hours (4.897E+004 days) Removal In Wastewater Treatment: Total removal: 65.05 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.46 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 0.0247 0.284 1000 Water 20.7 360 1000 Soil 67.6 720 1000 Sediment 11.8 3.24e+003 0 Persistence Time: 530 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight