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Propyl 4-(5-formyl-2-furyl)benzoate
CCCOC(=O)c1ccc(cc1)c2ccc(o2)C=O
InChI=1S/C15H14O4/c1-2-9-18-15(17)12-5-3-11(4-6-12)14-8-7-13(10-16)19-14/h3-8,10H,2,9H2,1H3
IUSZPBINXWIYTP-UHFFFAOYSA-N
CSID:1363058, http://www.chemspider.com/Chemical-Structure.1363058.html (accessed 23:25, Jul 1, 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) = 3.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 378.18 (Adapted Stein & Brown method) Melting Pt (deg C): 130.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.46E-006 (Modified Grain method) Subcooled liquid VP: 2.8E-005 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): 25.86 log Kow used: 3.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 64.95 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.233E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.41 (KowWin est) Log Kaw used: -6.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.730 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0834 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7909 (weeks ) Biowin4 (Primary Survey Model) : 3.9007 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8474 Biowin6 (MITI Non-Linear Model): 0.8651 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5303 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): 0.00373 Pa (2.8E-005 mm Hg) Log Koa (Koawin est ): 9.730 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000804 Octanol/air (Koa) model: 0.00132 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0282 Mackay model : 0.0604 Octanol/air (Koa) model: 0.0954 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.2966 E-12 cm3/molecule-sec Half-Life = 0.241 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.898 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0443 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1067 Log Koc: 3.028 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.053E-002 L/mol-sec Kb Half-Life at pH 8: 262.774 days Kb Half-Life at pH 7: 7.194 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.928 (BCF = 84.81) log Kow used: 3.41 (estimated) Volatilization from Water: Henry LC: 1.17E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.042E+004 hours (3351 days) Half-Life from Model Lake : 8.775E+005 hours (3.656E+004 days) Removal In Wastewater Treatment: Total removal: 11.14 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.97 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 0.15 5.8 1000 Water 18.5 360 1000 Soil 80.6 720 1000 Sediment 0.686 3.24e+003 0 Persistence Time: 660 hr
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