Try beta.chemspider
12-[2-(3-Carboxypropoxy)phenoxy]dodecanoic acid
O=C(O)CCCOc1ccccc1OCCCCCCCCCCCC(=O)O
InChI=1S/C22H34O6/c23-21(24)15-8-6-4-2-1-3-5-7-11-17-27-19-13-9-10-14-20(19)28-18-12-16-22(25)26/h9-10,13-14H,1-8,11-12,15-18H2,(H,23,24)(H,25,26)
MOVOPGPUBCSTSD-UHFFFAOYSA-N
CSID:7976544, http://www.chemspider.com/Chemical-Structure.7976544.html (accessed 05:55, Jun 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) = 5.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.93 (Adapted Stein & Brown method) Melting Pt (deg C): 230.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.84E-011 (Modified Grain method) Subcooled liquid VP: 2.97E-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): 0.1811 log Kow used: 5.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0045694 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 : 3.12E-014 atm-m3/mole Group Method: 1.94E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.274E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.45 (KowWin est) Log Kaw used: -11.894 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.344 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9689 Biowin2 (Non-Linear Model) : 0.9604 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9403 (weeks ) Biowin4 (Primary Survey Model) : 4.2039 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0159 Biowin6 (MITI Non-Linear Model): 0.9272 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.5478 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): 3.96E-007 Pa (2.97E-009 mm Hg) Log Koa (Koawin est ): 17.344 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.58 Octanol/air (Koa) model: 5.42E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.7261 E-12 cm3/molecule-sec Half-Life = 0.195 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.345 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.504E+004 Log Koc: 4.813 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 = 0.750 (BCF = 5.623) log Kow used: 5.45 (estimated) Volatilization from Water: Henry LC: 1.94E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.994E+009 hours (2.498E+008 days) Half-Life from Model Lake : 6.539E+010 hours (2.725E+009 days) Removal In Wastewater Treatment: Total removal: 87.62 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.88 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 0.00114 4.69 1000 Water 9.69 360 1000 Soil 62.4 720 1000 Sediment 27.9 3.24e+003 0 Persistence Time: 1.05e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight