Try beta.chemspider
- 2 of 2 defined stereocentres
Isopropyl [(4R,6R)-6-{2-[2-ethyl-5-(4-fluorophenyl)-1H-pyrrol-1-yl]ethyl}-2,2-dimethyl-1,3-dioxan-4-yl]acetate
Fc1ccc(cc1)c2ccc(n2CC[C@H]3OC(O[C@@H](CC(=O)OC(C)C)C3)(C)C)CC
InChI=1S/C25H34FNO4/c1-6-20-11-12-23(18-7-9-19(26)10-8-18)27(20)14-13-21-15-22(31-25(4,5)30-21)16-24(28)29-17(2)3/h7-12,17,21-22H,6,13-16H2,1-5H3/t21-,22-/m1/s1
VSLOFWYIMWRICQ-FGZHOGPDSA-N
CSID:9907476, http://www.chemspider.com/Chemical-Structure.9907476.html (accessed 06:15, Jun 6, 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) = 7.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.78 (Adapted Stein & Brown method) Melting Pt (deg C): 204.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.03E-010 (Modified Grain method) Subcooled liquid VP: 5.58E-008 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): 0.001581 log Kow used: 7.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.010852 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.77E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.525E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.13 (KowWin est) Log Kaw used: -8.140 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.270 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9177 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6745 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2261 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0022 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0620 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): 7.44E-006 Pa (5.58E-008 mm Hg) Log Koa (Koawin est ): 15.270 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.403 Octanol/air (Koa) model: 457 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.936 Mackay model : 0.97 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 219.4401 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.585 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.827E+004 Log Koc: 4.583 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.864E-002 L/mol-sec Kb Half-Life at pH 8: 136.799 days Kb Half-Life at pH 7: 3.745 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.630 (BCF = 4.263e+004) log Kow used: 7.13 (estimated) Volatilization from Water: Henry LC: 1.77E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.872E+006 hours (2.863E+005 days) Half-Life from Model Lake : 7.496E+007 hours (3.123E+006 days) Removal In Wastewater Treatment: Total removal: 93.89 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.12 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 0.00211 1.17 1000 Water 0.714 4.32e+003 1000 Soil 48 8.64e+003 1000 Sediment 51.3 3.89e+004 0 Persistence Time: 1.27e+004 hr
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