Try beta.chemspider
- 4 of 4 defined stereocentres
(5R,5aR,8aR,9S)-9-(4-Fluorophenoxy)-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one
COc1cc(cc(c1O)OC)[C@@H]2c3cc4c(cc3[C@H]([C@@H]5[C@@H]2C(=O)OC5)Oc6ccc(cc6)F)OCO4
InChI=1S/C27H23FO8/c1-31-21-7-13(8-22(32-2)25(21)29)23-16-9-19-20(35-12-34-19)10-17(16)26(18-11-33-27(30)24(18)23)36-15-5-3-14(28)4-6-15/h3-10,18,23-24,26,29H,11-12H2,1-2H3/t18-,23+,24-,26+/m0/s1
UMMMPHSPVYALOO-DLTDCEFJSA-N
CSID:411909, http://www.chemspider.com/Chemical-Structure.411909.html (accessed 05:28, Apr 27, 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) = 1.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 614.81 (Adapted Stein & Brown method) Melting Pt (deg C): 266.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.97E-015 (Modified Grain method) Subcooled liquid VP: 2.2E-012 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): 7.867 log Kow used: 1.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7531 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.27E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.119E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.03 (KowWin est) Log Kaw used: -16.527 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.557 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2266 Biowin2 (Non-Linear Model) : 0.0314 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5779 (recalcitrant) Biowin4 (Primary Survey Model) : 3.6452 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5572 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4115 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): 2.93E-010 Pa (2.2E-012 mm Hg) Log Koa (Koawin est ): 17.557 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.02E+004 Octanol/air (Koa) model: 8.85E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 224.9982 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.570 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.447E+005 Log Koc: 5.975 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 = 0.092 (BCF = 1.235) log Kow used: 1.03 (estimated) Volatilization from Water: Henry LC: 7.27E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.793E+015 hours (7.469E+013 days) Half-Life from Model Lake : 1.956E+016 hours (8.148E+014 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 4.32e-006 1.14 1000 Water 46.7 4.32e+003 1000 Soil 53.2 8.64e+003 1000 Sediment 0.102 3.89e+004 0 Persistence Time: 1.71e+003 hr
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