Try beta.chemspider
- Double-bond stereo
- 7 of 7 defined stereocentres
(1R,7S,11S,15S,17R)-11-Hydroxy-7-{(1S,2E)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-2-propen-1-yl}-15-methyl-13-methylene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
C[C@@H]1C[C@@H]2CC=C[C@H](O2)C/C=C/C(=O)O[C@@H](C/C=C/[C@H](CC(=C)C1)O)[C@H](/C=C/[C@@H]3CC(=CCO3)C)O
InChI=1S/C30H42O6/c1-21-15-16-34-26(19-21)13-14-28(32)29-11-4-7-24(31)18-22(2)17-23(3)20-27-10-5-8-25(35-27)9-6-12-30(33)36-29/h4-8,12-15,23-29,31-32H,2,9-11,16-20H2,1,3H3/b7-4+,12-6+,14-13+/t23-,24+,25-,26+,27-,28-,29-/m0/s1
ZKIKAHJTOCTYNQ-SIGZJIRLSA-N
CSID:8024482, http://www.chemspider.com/Chemical-Structure.8024482.html (accessed 02:13, Apr 24, 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) = 4.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 642.01 (Adapted Stein & Brown method) Melting Pt (deg C): 278.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.32E-018 (Modified Grain method) Subcooled liquid VP: 1.48E-015 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): 0.1041 log Kow used: 4.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.2528 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.56E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.462E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.50 (KowWin est) Log Kaw used: -10.408 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.908 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3071 Biowin2 (Non-Linear Model) : 0.0098 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5400 (weeks-months) Biowin4 (Primary Survey Model) : 3.5967 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1483 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0982 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): 1.97E-013 Pa (1.48E-015 mm Hg) Log Koa (Koawin est ): 14.908 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.52E+007 Octanol/air (Koa) model: 199 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 = 404.7164 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 412.3164 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 19.028 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 18.678 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 98.337494 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 105.337494 E-17 cm3/molecule-sec [Trans-] Half-Life = 16.781 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 15.666 Min (at 7E11 mol/cm3) [Trans-isomer] 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 : 860.4 Log Koc: 2.935 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 = 2.768 (BCF = 585.8) log Kow used: 4.50 (estimated) Volatilization from Water: Henry LC: 9.56E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.368E+009 hours (5.698E+007 days) Half-Life from Model Lake : 1.492E+010 hours (6.216E+008 days) Removal In Wastewater Treatment: Total removal: 56.03 percent Total biodegradation: 0.52 percent Total sludge adsorption: 55.51 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 0.00778 0.194 1000 Water 15.2 900 1000 Soil 73.3 1.8e+003 1000 Sediment 11.4 8.1e+003 0 Persistence Time: 1.19e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight