Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
(1S,2S,4aS,6S,8aS)-4-[(3E)-5-Hydroxy-3-methyl-3-penten-1-yl]-3,4a,8,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,2,6-triyl triacetate
CC1=C([C@@]2([C@H]([C@@](C[C@@H](C2)OC(=O)C)(C)C)[C@@H]([C@H]1OC(=O)C)OC(=O)C)C)CC/C(=C/CO)/C
InChI=1S/C26H40O7/c1-15(11-12-27)9-10-21-16(2)22(32-18(4)29)23(33-19(5)30)24-25(6,7)13-20(31-17(3)28)14-26(21,24)8/h11,20,22-24,27H,9-10,12-14H2,1-8H3/b15-11+/t20-,22-,23+,24-,26+/m0/s1
QAZUYOWOVDRWER-DITDEXOOSA-N
CSID:10184063, http://www.chemspider.com/Chemical-Structure.10184063.html (accessed 02:23, May 2, 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) = 5.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.69 (Adapted Stein & Brown method) Melting Pt (deg C): 191.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.05E-012 (Modified Grain method) Subcooled liquid VP: 3.35E-010 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): 0.06019 log Kow used: 5.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.47282 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 : 1.96E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.145E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.63 (KowWin est) Log Kaw used: -10.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.726 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8398 Biowin2 (Non-Linear Model) : 0.9982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3288 (weeks-months) Biowin4 (Primary Survey Model) : 3.6869 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9045 Biowin6 (MITI Non-Linear Model): 0.4210 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1016 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): 4.47E-008 Pa (3.35E-010 mm Hg) Log Koa (Koawin est ): 15.726 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 67.2 Octanol/air (Koa) model: 1.31E+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 = 223.1531 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.575 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 91.059372 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.123 Min Reaction With Nitrate Radicals May Be Important! 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 : 3.807E+004 Log Koc: 4.581 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.118E-001 L/mol-sec Kb Half-Life at pH 8: 37.878 days Kb Half-Life at pH 7: 1.037 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.638 (BCF = 4345) log Kow used: 5.63 (estimated) Volatilization from Water: Henry LC: 1.96E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.439E+008 hours (2.683E+007 days) Half-Life from Model Lake : 7.024E+009 hours (2.927E+008 days) Removal In Wastewater Treatment: Total removal: 89.71 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.96 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 0.00473 0.239 1000 Water 6.02 900 1000 Soil 45 1.8e+003 1000 Sediment 49 8.1e+003 0 Persistence Time: 2.13e+003 hr
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