Try beta.chemspider
- 5 of 5 defined stereocentres
(1R,3R,4R,6S)-4-Hydroxy-4,7,7-trimethylbicyclo[4.1.0]hept-3-yl (2R)-2-fluoro-2-(6-methoxy-2-naphthyl)propanoate
F[C@](c2cc1ccc(OC)cc1cc2)(C(=O)O[C@H]3[C@](O)(C[C@H]4[C@@H](C3)C4(C)C)C)C
InChI=1S/C24H29FO4/c1-22(2)18-12-20(23(3,27)13-19(18)22)29-21(26)24(4,25)16-8-6-15-11-17(28-5)9-7-14(15)10-16/h6-11,18-20,27H,12-13H2,1-5H3/t18-,19+,20-,23-,24-/m1/s1
LALQJSDAUCNOOE-KUNFZNJOSA-N
CSID:9479114, http://www.chemspider.com/Chemical-Structure.9479114.html (accessed 10:32, May 13, 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) = 5.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.57 (Adapted Stein & Brown method) Melting Pt (deg C): 196.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.52E-011 (Modified Grain method) Subcooled liquid VP: 2.22E-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): 0.08223 log Kow used: 5.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.048919 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.97E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.256E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.95 (KowWin est) Log Kaw used: -9.094 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.044 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3112 Biowin2 (Non-Linear Model) : 0.1794 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7599 (months ) Biowin4 (Primary Survey Model) : 3.1157 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4080 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9089 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): 2.96E-007 Pa (2.22E-009 mm Hg) Log Koa (Koawin est ): 15.044 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.1 Octanol/air (Koa) model: 272 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 114.7193 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.119 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.046E+004 Log Koc: 4.311 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.499E-005 L/mol-sec Kb Half-Life at pH 8: 292.881 years Kb Half-Life at pH 7: 2928.814 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.878 (BCF = 7560) log Kow used: 5.95 (estimated) Volatilization from Water: Henry LC: 1.97E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.948E+007 hours (2.478E+006 days) Half-Life from Model Lake : 6.488E+008 hours (2.703E+007 days) Removal In Wastewater Treatment: Total removal: 91.93 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.16 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 0.0131 2.24 1000 Water 2.84 1.44e+003 1000 Soil 45 2.88e+003 1000 Sediment 52.2 1.3e+004 0 Persistence Time: 4.34e+003 hr
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