Try beta.chemspider
- 1 of 1 defined stereocentres
(2S)-2-Methoxy-2-(1-naphthyl)propanoic acid
C[C@](c1cccc2c1cccc2)(C(=O)O)OC
InChI=1S/C14H14O3/c1-14(17-2,13(15)16)12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,1-2H3,(H,15,16)/t14-/m0/s1
YVWMPILNFZOQSZ-AWEZNQCLSA-N
CSID:8010249, http://www.chemspider.com/Chemical-Structure.8010249.html (accessed 08:01, Jun 17, 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) = 2.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 375.10 (Adapted Stein & Brown method) Melting Pt (deg C): 136.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.49E-006 (Modified Grain method) Subcooled liquid VP: 3.32E-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): 763.3 log Kow used: 2.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 751.66 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 : 4.75E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.884E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.34 (KowWin est) Log Kaw used: -7.712 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.052 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1793 Biowin2 (Non-Linear Model) : 0.0084 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8341 (weeks ) Biowin4 (Primary Survey Model) : 3.7379 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3357 Biowin6 (MITI Non-Linear Model): 0.1400 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3958 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): 0.00443 Pa (3.32E-005 mm Hg) Log Koa (Koawin est ): 10.052 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000678 Octanol/air (Koa) model: 0.00277 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0239 Mackay model : 0.0514 Octanol/air (Koa) model: 0.181 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.4132 E-12 cm3/molecule-sec Half-Life = 0.216 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.598 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0377 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 81.44 Log Koc: 1.911 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: 2.34 (estimated) Volatilization from Water: Henry LC: 4.75E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.87E+006 hours (7.793E+004 days) Half-Life from Model Lake : 2.04E+007 hours (8.502E+005 days) Removal In Wastewater Treatment: Total removal: 2.71 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.62 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 0.00883 5.2 1000 Water 19.8 360 1000 Soil 80.1 720 1000 Sediment 0.108 3.24e+003 0 Persistence Time: 733 hr
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