Try beta.chemspider
- Double-bond stereo
- 7 of 7 defined stereocentres
(1aR,1bS,4aR,7aS,7bR,8R,9aS)-4a,7b-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl (3E,5E)-3,5-decadienoate
CCCC/C=C/C=C/CC(=O)O[C@@]12C[C@H]([C@]3([C@H]([C@@H]1C2(C)C)C=C(C[C@]4([C@H]3C=C(C4=O)C)O)CO)O)C
InChI=1S/C30H42O6/c1-6-7-8-9-10-11-12-13-24(32)36-29-16-20(3)30(35)22(25(29)27(29,4)5)15-21(18-31)17-28(34)23(30)14-19(2)26(28)33/h9-12,14-15,20,22-23,25,31,34-35H,6-8,13,16-18H2,1-5H3/b10-9+,12-11+/t20-,22+,23-,25-,28-,29+,30-/m1/s1
AZEXNJIEBDRVJS-OSHOESKRSA-N
CSID:4976836, http://www.chemspider.com/Chemical-Structure.4976836.html (accessed 22:17, May 5, 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) = 5.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 602.73 (Adapted Stein & Brown method) Melting Pt (deg C): 260.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.86E-017 (Modified Grain method) Subcooled liquid VP: 7.02E-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): 0.01475 log Kow used: 5.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0070545 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.01E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.274E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.50 (KowWin est) Log Kaw used: -7.785 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.285 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2226 Biowin2 (Non-Linear Model) : 0.0124 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8247 (months ) Biowin4 (Primary Survey Model) : 3.1198 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4972 Biowin6 (MITI Non-Linear Model): 0.0261 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6971 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): 9.36E-013 Pa (7.02E-015 mm Hg) Log Koa (Koawin est ): 13.285 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.21E+006 Octanol/air (Koa) model: 4.73 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 357.2678 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.556 Min Ozone Reaction: OVERALL Ozone Rate Constant = 82.393753 E-17 cm3/molecule-sec Half-Life = 0.014 Days (at 7E11 mol/cm3) Half-Life = 20.029 Min 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 : 1.028E+004 Log Koc: 4.012 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.565E-002 L/mol-sec Kb Half-Life at pH 8: 83.865 days Kb Half-Life at pH 7: 2.296 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.533 (BCF = 3413) log Kow used: 5.50 (estimated) Volatilization from Water: Henry LC: 4.01E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.26E+006 hours (1.359E+005 days) Half-Life from Model Lake : 3.557E+007 hours (1.482E+006 days) Removal In Wastewater Treatment: Total removal: 88.28 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.54 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 0.00372 0.228 1000 Water 5.44 1.44e+003 1000 Soil 48 2.88e+003 1000 Sediment 46.6 1.3e+004 0 Persistence Time: 2.91e+003 hr
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