- 4 of 4 defined stereocentres
(5R,5aS,8aR,9S)-5a-Fluoro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one
COc1cc(cc(c1OC)OC)[C@@H]2c3cc4c(cc3[C@H]([C@@H]5[C@@]2(C(=O)OC5)F)O)OCO4
InChI=1S/C22H21FO8/c1-26-16-4-10(5-17(27-2)20(16)28-3)18-11-6-14-15(31-9-30-14)7-12(11)19(24)13-8-29-21(25)22(13,18)23/h4-7,13,18-19,24H,8-9H2,1-3H3/t13-,18-,19-,22-/m1/s1
RZEPSVUNUYUBJW-ZYFHONAXSA-N
CSID:447275, http://www.chemspider.com/Chemical-Structure.447275.html (accessed 07:07, Apr 20, 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) = -1.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.80 (Adapted Stein & Brown method) Melting Pt (deg C): 233.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.43E-014 (Modified Grain method) Subcooled liquid VP: 7.81E-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): 1.524e+005 log Kow used: -1.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 183.18 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.95E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.658E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.63 (KowWin est) Log Kaw used: -15.614 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.984 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9251 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0134 (months ) Biowin4 (Primary Survey Model) : 3.6576 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8615 Biowin6 (MITI Non-Linear Model): 0.0284 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3920 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): 1.04E-009 Pa (7.81E-012 mm Hg) Log Koa (Koawin est ): 13.984 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.88E+003 Octanol/air (Koa) model: 23.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 217.7220 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.590 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1266 Log Koc: 3.103 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: -1.63 (estimated) Volatilization from Water: Henry LC: 5.95E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.049E+014 hours (8.536E+012 days) Half-Life from Model Lake : 2.235E+015 hours (9.312E+013 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.22e-005 1.18 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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