Try beta.chemspider
- 10 of 10 defined stereocentres
(1alpha,5beta,6beta,7alpha,8alpha,9beta,10alpha,11beta,13alpha,15alpha)-7,20-Epoxykaur-16-ene-1,6,7,11,15-pentol
O[C@@H]5[C@H]3[C@]21[C@@H](C(CC[C@@H]1O)(C)C)[C@H](O)[C@](O)(OC2)[C@@]34C[C@H](\C(=C)[C@H]4O)C5
InChI=1S/C20H30O6/c1-9-10-6-11(21)13-18-8-26-20(25,19(13,7-10)15(9)23)16(24)14(18)17(2,3)5-4-12(18)22/h10-16,21-25H,1,4-8H2,2-3H3/t10-,11+,12+,13+,14-,15-,16+,18+,19+,20+/m1/s1
DSHJJLKUJOADCV-DARGFSGQSA-N
CSID:9683684, http://www.chemspider.com/Chemical-Structure.9683684.html (accessed 16:50, Jul 1, 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) = -0.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.75 (Adapted Stein & Brown method) Melting Pt (deg C): 216.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.83E-014 (Modified Grain method) Subcooled liquid VP: 1.07E-011 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): 5440 log Kow used: -0.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9546e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.71E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.713E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.05 (KowWin est) Log Kaw used: -12.155 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.105 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1249 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1721 (months ) Biowin4 (Primary Survey Model) : 3.2133 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7374 Biowin6 (MITI Non-Linear Model): 0.1019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8571 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): 1.43E-009 Pa (1.07E-011 mm Hg) Log Koa (Koawin est ): 12.105 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.1E+003 Octanol/air (Koa) model: 0.313 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.962 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 128.8056 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.996 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 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 : 526.4 Log Koc: 2.721 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 = 0.500 (BCF = 3.162) log Kow used: -0.05 (estimated) Volatilization from Water: Henry LC: 1.71E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.554E+010 hours (2.731E+009 days) Half-Life from Model Lake : 7.15E+011 hours (2.979E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0191 1.83 1000 Water 49.9 1.44e+003 1000 Soil 50 2.88e+003 1000 Sediment 0.0979 1.3e+004 0 Persistence Time: 1.07e+003 hr
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