4-Methoxyphenyl 4-(3-buten-1-yloxy)benzoate
COc1ccc(cc1)OC(=O)c2ccc(cc2)OCCC=C
InChI=1S/C18H18O4/c1-3-4-13-21-16-7-5-14(6-8-16)18(19)22-17-11-9-15(20-2)10-12-17/h3,5-12H,1,4,13H2,2H3
CXPLNUIZUUBDCU-UHFFFAOYSA-N
CSID:127732, http://www.chemspider.com/Chemical-Structure.127732.html (accessed 17:00, Sep 24, 2023)
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) = 4.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 389.68 (Adapted Stein & Brown method) Melting Pt (deg C): 136.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-006 (Modified Grain method) Subcooled liquid VP: 1.48E-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): 1.654 log Kow used: 4.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.54317 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.83E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.634E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.54 (KowWin est) Log Kaw used: -5.495 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.035 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0435 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5638 (weeks-months) Biowin4 (Primary Survey Model) : 3.8005 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7423 Biowin6 (MITI Non-Linear Model): 0.7170 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3524 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): 0.00197 Pa (1.48E-005 mm Hg) Log Koa (Koawin est ): 10.035 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00152 Octanol/air (Koa) model: 0.00266 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0521 Mackay model : 0.108 Octanol/air (Koa) model: 0.176 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.8043 E-12 cm3/molecule-sec Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.763 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.0802 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5375 Log Koc: 3.730 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.113E-002 L/mol-sec Kb Half-Life at pH 8: 98.874 days Kb Half-Life at pH 7: 2.707 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.799 (BCF = 628.9) log Kow used: 4.54 (estimated) Volatilization from Water: Henry LC: 7.83E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.292E+004 hours (538.2 days) Half-Life from Model Lake : 1.411E+005 hours (5877 days) Removal In Wastewater Treatment: Total removal: 58.12 percent Total biodegradation: 0.54 percent Total sludge adsorption: 57.58 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 0.0956 3.06 1000 Water 14.1 900 1000 Soil 74.2 1.8e+003 1000 Sediment 11.6 8.1e+003 0 Persistence Time: 1.29e+003 hr
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