Try beta.chemspider
- Double-bond stereo
- 8 of 8 defined stereocentres
2-{(1R,2R,5R)-2-[(4S,4aS,6S,8aS)-4,6-Dihydroxy-8a-methyl-1-oxo-1,4,4a,5,6,7,8,8a-octahydro-2-naphthalenyl]-1-methyl-5-[(2R,3E)-5-methyl-3-hexen-2-yl]cyclopentyl}ethyl acetate
C[C@H](/C=C/C(C)C)[C@H]1CC[C@H]([C@]1(C)CCOC(=O)C)C2=C[C@@H]([C@H]3C[C@H](CC[C@@]3(C2=O)C)O)O
InChI=1S/C28H44O5/c1-17(2)7-8-18(3)22-9-10-23(27(22,5)13-14-33-19(4)29)21-16-25(31)24-15-20(30)11-12-28(24,6)26(21)32/h7-8,16-18,20,22-25,30-31H,9-15H2,1-6H3/b8-7+/t18-,20+,22-,23+,24-,25+,27-,28+/m1/s1
HURHMFSVMAENRK-NQZWFRJXSA-N
CSID:8542456, http://www.chemspider.com/Chemical-Structure.8542456.html (accessed 07:08, 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
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 6.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.28 (Adapted Stein & Brown method) Melting Pt (deg C): 232.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.57E-014 (Modified Grain method) Subcooled liquid VP: 2.68E-012 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): 0.003086 log Kow used: 6.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.068009 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 : 4.45E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.084E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.58 (KowWin est) Log Kaw used: -9.740 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.320 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6588 Biowin2 (Non-Linear Model) : 0.2466 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1946 (months ) Biowin4 (Primary Survey Model) : 3.3419 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4400 Biowin6 (MITI Non-Linear Model): 0.0359 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1674 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): 3.57E-010 Pa (2.68E-012 mm Hg) Log Koa (Koawin est ): 16.320 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.4E+003 Octanol/air (Koa) model: 5.13E+003 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 = 187.0840 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 194.6840 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.686 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.659 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 20.393749 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 27.393749 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.349 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.004 Hrs (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 : 1639 Log Koc: 3.215 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.025E-001 L/mol-sec Kb Half-Life at pH 8: 78.232 days Kb Half-Life at pH 7: 2.142 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.364 (BCF = 2.312e+004) log Kow used: 6.58 (estimated) Volatilization from Water: Henry LC: 4.45E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.824E+008 hours (1.177E+007 days) Half-Life from Model Lake : 3.081E+009 hours (1.284E+008 days) Removal In Wastewater Treatment: Total removal: 93.54 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.76 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 0.00714 0.68 1000 Water 1.86 1.44e+003 1000 Soil 32.3 2.88e+003 1000 Sediment 65.9 1.3e+004 0 Persistence Time: 4.4e+003 hr
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