Try beta.chemspider
5-(3,4-Dimethoxyphenyl)pentanoic acid
COc1ccc(cc1OC)CCCCC(=O)O
InChI=1S/C13H18O4/c1-16-11-8-7-10(9-12(11)17-2)5-3-4-6-13(14)15/h7-9H,3-6H2,1-2H3,(H,14,15)
PIVDEYCOOAOYEI-UHFFFAOYSA-N
CSID:210096, http://www.chemspider.com/Chemical-Structure.210096.html (accessed 06:10, Jun 13, 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) = 2.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 362.66 (Adapted Stein & Brown method) Melting Pt (deg C): 128.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.1E-006 (Modified Grain method) Subcooled liquid VP: 6.6E-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): 221.7 log Kow used: 2.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 60.949 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.62E-010 atm-m3/mole Group Method: 1.14E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.627E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.91 (KowWin est) Log Kaw used: -7.830 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.740 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0253 Biowin2 (Non-Linear Model) : 0.9952 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8461 (weeks ) Biowin4 (Primary Survey Model) : 3.9752 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6929 Biowin6 (MITI Non-Linear Model): 0.7290 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8896 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): 0.0088 Pa (6.6E-005 mm Hg) Log Koa (Koawin est ): 10.740 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000341 Octanol/air (Koa) model: 0.0135 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0122 Mackay model : 0.0265 Octanol/air (Koa) model: 0.519 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 53.2368 E-12 cm3/molecule-sec Half-Life = 0.201 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.411 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0194 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 84.97 Log Koc: 1.929 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 = 0.500 (BCF = 3.162) log Kow used: 2.91 (estimated) Volatilization from Water: Henry LC: 1.14E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.928E+004 hours (3303 days) Half-Life from Model Lake : 8.65E+005 hours (3.604E+004 days) Removal In Wastewater Treatment: Total removal: 4.99 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.88 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 0.141 4.82 1000 Water 19.6 360 1000 Soil 79.9 720 1000 Sediment 0.278 3.24e+003 0 Persistence Time: 640 hr
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