Try beta.chemspider
- 1 of 1 defined stereocentres
(2R)-2-{4-[(6-Chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}propanoic acid
C[C@H](C(=O)O)Oc1ccc(cc1)Oc2nc3ccc(cc3o2)Cl
InChI=1S/C16H12ClNO5/c1-9(15(19)20)21-11-3-5-12(6-4-11)22-16-18-13-7-2-10(17)8-14(13)23-16/h2-9H,1H3,(H,19,20)/t9-/m1/s1
MPPOHAUSNPTFAJ-SECBINFHSA-N
CSID:10123601, http://www.chemspider.com/Chemical-Structure.10123601.html (accessed 15:42, Jun 14, 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) = 4.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.28 (Adapted Stein & Brown method) Melting Pt (deg C): 197.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.49E-009 (Modified Grain method) MP (exp database): 158 deg C VP (exp database): 1.35E-06 mm Hg at 20 deg C Subcooled liquid VP: 2.79E-005 mm Hg (20 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5.271 log Kow used: 4.17 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 270 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1997); pH 5.1 Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27.185 mg/L Wat Sol (Exper. database match) = 270.00 Exper. Ref: TOMLIN,C (1997); pH 5.1 ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.60E-014 atm-m3/mole Group Method: Incomplete Exper Database: 2.20E-09 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.240E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.17 (KowWin est) Log Kaw used: -7.046 (exp database) Log Koa (KOAWIN v1.10 estimate): 11.216 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7428 Biowin2 (Non-Linear Model) : 0.8012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5034 (weeks-months) Biowin4 (Primary Survey Model) : 3.7407 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3044 Biowin6 (MITI Non-Linear Model): 0.0580 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0632 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): 0.00372 Pa (2.79E-005 mm Hg) Log Koa (Koawin est ): 11.216 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000806 Octanol/air (Koa) model: 0.0404 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0283 Mackay model : 0.0606 Octanol/air (Koa) model: 0.764 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.5462 E-12 cm3/molecule-sec Half-Life = 0.285 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.419 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0445 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2749 Log Koc: 3.439 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: 4.17 (estimated) Volatilization from Water: Henry LC: 2.2E-009 atm-m3/mole (Henry experimental database) Half-Life from Model River: 4.862E+005 hours (2.026E+004 days) Half-Life from Model Lake : 5.304E+006 hours (2.21E+005 days) Removal In Wastewater Treatment: Total removal: 38.38 percent Total biodegradation: 0.39 percent Total sludge adsorption: 37.99 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 0.0416 6.84 1000 Water 11.6 900 1000 Soil 84.3 1.8e+003 1000 Sediment 4.07 8.1e+003 0 Persistence Time: 1.72e+003 hr
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