Try beta.chemspider
- 1 of 1 defined stereocentres
(7R)-7-(3-Acetyl-6-hydroxy-2,4,5-trimethylphenyl)-7-(4-fluorophenyl)heptanoic acid
Cc1c(c(c(c(c1C(=O)C)C)C(CCCCCC(=O)O)c2ccc(cc2)F)O)C
InChI=1S/C24H29FO4/c1-14-15(2)24(29)23(16(3)22(14)17(4)26)20(8-6-5-7-9-21(27)28)18-10-12-19(25)13-11-18/h10-13,20,29H,5-9H2,1-4H3,(H,27,28)/t20-/m1/s1
UCQJXQXTSXMEDP-HXUWFJFHSA-N
CSID:8891317, http://www.chemspider.com/Chemical-Structure.8891317.html (accessed 11:29, May 11, 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) = 6.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.54 (Adapted Stein & Brown method) Melting Pt (deg C): 225.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.08E-012 (Modified Grain method) Subcooled liquid VP: 5.82E-010 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): 0.09611 log Kow used: 6.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.46972 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.37E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.237E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.41 (KowWin est) Log Kaw used: -12.748 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.158 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1609 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0063 (months ) Biowin4 (Primary Survey Model) : 3.4123 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2962 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8163 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): 7.76E-008 Pa (5.82E-010 mm Hg) Log Koa (Koawin est ): 19.158 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 38.7 Octanol/air (Koa) model: 3.53E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 210.0700 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.611 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.587E+004 Log Koc: 4.880 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 = 1.750 (BCF = 56.23) log Kow used: 6.41 (estimated) Volatilization from Water: Henry LC: 4.37E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.681E+011 hours (1.117E+010 days) Half-Life from Model Lake : 2.925E+012 hours (1.219E+011 days) Removal In Wastewater Treatment: Total removal: 93.30 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.52 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 2.35e-005 1.22 1000 Water 1.69 1.44e+003 1000 Soil 45.6 2.88e+003 1000 Sediment 52.7 1.3e+004 0 Persistence Time: 5.76e+003 hr
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