Try beta.chemspider
- 9 of 9 defined stereocentres
(6beta,7alpha,19R)-19-Hydroxy-4-methylatida-16,20-diene-6,7-diyl diacetate
CC(=O)O[C@H]1[C@@H]2[C@]3(CCC[C@@]2(C=N[C@@H]3O)[C@@H]4C[C@@H]5CC[C@@]4([C@@H]1OC(=O)C)CC5=C)C
InChI=1S/C24H33NO5/c1-13-11-23-9-6-16(13)10-17(23)24-8-5-7-22(4,21(28)25-12-24)19(24)18(29-14(2)26)20(23)30-15(3)27/h12,16-21,28H,1,5-11H2,2-4H3/t16-,17+,18-,19+,20+,21+,22+,23+,24+/m0/s1
SKHHEQWFHJZHLK-AMJQQQQASA-N
CSID:10210046, http://www.chemspider.com/Chemical-Structure.10210046.html (accessed 07:13, Jun 29, 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) = 4.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.09 (Adapted Stein & Brown method) Melting Pt (deg C): 185.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.33E-011 (Modified Grain method) Subcooled liquid VP: 4E-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): 0.172 log Kow used: 4.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11634 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.82E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.648E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.86 (KowWin est) Log Kaw used: -8.705 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.565 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5050 Biowin2 (Non-Linear Model) : 0.7712 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0849 (months ) Biowin4 (Primary Survey Model) : 3.3753 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7662 Biowin6 (MITI Non-Linear Model): 0.1806 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6398 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): 5.33E-007 Pa (4E-009 mm Hg) Log Koa (Koawin est ): 13.565 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.63 Octanol/air (Koa) model: 9.02 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.7039 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.400 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.009E+004 Log Koc: 4.004 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.027E-002 L/mol-sec Kb Half-Life at pH 8: 133.092 days Kb Half-Life at pH 7: 3.644 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.045 (BCF = 1110) log Kow used: 4.86 (estimated) Volatilization from Water: Henry LC: 4.82E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.476E+007 hours (1.032E+006 days) Half-Life from Model Lake : 2.701E+008 hours (1.126E+007 days) Removal In Wastewater Treatment: Total removal: 72.78 percent Total biodegradation: 0.64 percent Total sludge adsorption: 72.13 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 0.0257 2.49 1000 Water 8.15 1.44e+003 1000 Soil 73.6 2.88e+003 1000 Sediment 18.3 1.3e+004 0 Persistence Time: 2.6e+003 hr
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