Try beta.chemspider
2-Methyl-2-(3-pentadecylphenoxy)propanoic acid
CCCCCCCCCCCCCCCc1cccc(c1)OC(C)(C)C(=O)O
InChI=1S/C25H42O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-19-17-20-23(21-22)28-25(2,3)24(26)27/h17,19-21H,4-16,18H2,1-3H3,(H,26,27)
SQSAOEAQCNWNBE-UHFFFAOYSA-N
CSID:2327027, http://www.chemspider.com/Chemical-Structure.2327027.html (accessed 16:54, May 21, 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) = 9.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 478.26 (Adapted Stein & Brown method) Melting Pt (deg C): 196.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-009 (Modified Grain method) Subcooled liquid VP: 9.69E-008 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): 5.271e-005 log Kow used: 9.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.4566e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.463E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.62 (KowWin est) Log Kaw used: -4.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.773 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7454 Biowin2 (Non-Linear Model) : 0.7410 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6538 (weeks-months) Biowin4 (Primary Survey Model) : 3.7940 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6149 Biowin6 (MITI Non-Linear Model): 0.5258 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1446 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): 1.29E-005 Pa (9.69E-008 mm Hg) Log Koa (Koawin est ): 13.773 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.232 Octanol/air (Koa) model: 14.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.893 Mackay model : 0.949 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 74.3278 E-12 cm3/molecule-sec Half-Life = 0.144 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.727 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.921 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.413E+005 Log Koc: 5.383 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: 9.62 (estimated) Volatilization from Water: Henry LC: 1.72E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 674.8 hours (28.12 days) Half-Life from Model Lake : 7527 hours (313.6 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0435 3.45 1000 Water 1.86 900 1000 Soil 29.8 1.8e+003 1000 Sediment 68.3 8.1e+003 0 Persistence Time: 3.21e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight