Try beta.chemspider
- Double-bond stereo
- 7 of 8 defined stereocentres
(5R,9S,11E,12aS,13S,15S,16S,18aS)-16-Benzyl-5,13-dihydroxy-9,15-dimethyl-14-methylene-4,5,6,7,8,9,10,12a,13,14,15,15a,16,17-tetradecahydro-2H-oxacyclotetradecino[2,3-d]isoindole-2,18(3H)-dione
O=C2N[C@@H](Cc1ccccc1)C3[C@@H](\C(=C)[C@@H](O)[C@@H]4/C=C/C[C@H](CCC[C@@H](O)CCC(=O)O[C@@]234)C)C
InChI=1S/C29H39NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14,18-19,22-24,26-27,31,33H,3,7,9-10,13,15-17H2,1-2H3,(H,30,34)/b14-8+/t18-,19+,22+,23-,24-,26?,27+,29+/m0/s1
WIULKAASLBZREV-VXAQYHBESA-N
CSID:5291932, http://www.chemspider.com/Chemical-Structure.5291932.html (accessed 04:30, Apr 30, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 700.27 (Adapted Stein & Brown method) Melting Pt (deg C): 306.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-020 (Modified Grain method) Subcooled liquid VP: 1.68E-017 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): 0.2378 log Kow used: 4.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3427 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.86E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.198E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.21 (KowWin est) Log Kaw used: -13.702 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.912 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2189 Biowin2 (Non-Linear Model) : 0.9971 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2758 (weeks-months) Biowin4 (Primary Survey Model) : 3.6291 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3560 Biowin6 (MITI Non-Linear Model): 0.0110 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9066 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): 2.24E-015 Pa (1.68E-017 mm Hg) Log Koa (Koawin est ): 17.912 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.34E+009 Octanol/air (Koa) model: 2E+005 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 = 170.4996 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.753 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 21.200001 E-17 cm3/molecule-sec Half-Life = 0.054 Days (at 7E11 mol/cm3) Half-Life = 1.297 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 : 1.732E+004 Log Koc: 4.239 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 = 2.542 (BCF = 348.7) log Kow used: 4.21 (estimated) Volatilization from Water: Henry LC: 4.86E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.644E+012 hours (1.102E+011 days) Half-Life from Model Lake : 2.884E+013 hours (1.202E+012 days) Removal In Wastewater Treatment: Total removal: 40.46 percent Total biodegradation: 0.40 percent Total sludge adsorption: 40.06 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 0.0282 0.697 1000 Water 16.2 900 1000 Soil 77.5 1.8e+003 1000 Sediment 6.25 8.1e+003 0 Persistence Time: 1.14e+003 hr
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