Try beta.chemspider
- 7 of 7 defined stereocentres
(4R)-5-[(1S,4S,4aR,4bS,9S,10aS)-4a,9-Difluoro-4-hydroxy-4b-methyl-2-methylene-7-oxo-1,2,3,4,4a,4b,7,9,10,10a-decahydro-1-phenanthrenyl]-4-methyl-2-oxopentyl valerate
O=C(OCC(=O)C[C@H](C)C[C@@H]2\C(=C)C[C@H](O)[C@]3(F)[C@]/1(/C=C\C(=O)\C=C\1[C@@H](F)C[C@@H]23)C)CCCC
InChI=1S/C27H36F2O5/c1-5-6-7-25(33)34-15-19(31)10-16(2)11-20-17(3)12-24(32)27(29)21(20)14-23(28)22-13-18(30)8-9-26(22,27)4/h8-9,13,16,20-21,23-24,32H,3,5-7,10-12,14-15H2,1-2,4H3/t16-,20+,21-,23-,24-,26-,27-/m0/s1
ZKLWTBOHAXFSLS-XXXFNJGCSA-N
CSID:9049748, http://www.chemspider.com/Chemical-Structure.9049748.html (accessed 14:40, 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) = 4.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.26 (Adapted Stein & Brown method) Melting Pt (deg C): 222.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.49E-013 (Modified Grain method) Subcooled liquid VP: 4.47E-011 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): 0.4418 log Kow used: 4.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.010242 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.60E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.974E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.52 (KowWin est) Log Kaw used: -10.726 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.246 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6068 Biowin2 (Non-Linear Model) : 0.2500 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2709 (weeks-months) Biowin4 (Primary Survey Model) : 3.4334 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5659 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3277 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): 5.96E-009 Pa (4.47E-011 mm Hg) Log Koa (Koawin est ): 15.246 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 503 Octanol/air (Koa) model: 433 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 = 117.8930 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.089 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.512500 E-17 cm3/molecule-sec Half-Life = 0.456 Days (at 7E11 mol/cm3) Half-Life = 10.947 Hrs 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 : 5914 Log Koc: 3.772 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.036E+000 L/mol-sec Kb Half-Life at pH 8: 7.744 days Kb Half-Life at pH 7: 77.443 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.777 (BCF = 598.9) log Kow used: 4.52 (estimated) Volatilization from Water: Henry LC: 4.6E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.784E+009 hours (1.16E+008 days) Half-Life from Model Lake : 3.038E+010 hours (1.266E+009 days) Removal In Wastewater Treatment: Total removal: 57.08 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.55 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 0.0375 1.82 1000 Water 12.7 900 1000 Soil 77.3 1.8e+003 1000 Sediment 9.96 8.1e+003 0 Persistence Time: 1.47e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight