Try beta.chemspider
- 8 of 8 defined stereocentres
(1beta,5beta,6beta,7beta,8alpha,9beta,10alpha,13alpha)-1,6,7-Trihydroxy-7,20-epoxykaur-16-en-15-one
O=C1\C(=C)[C@H]5C[C@@]14[C@]3(O)OC[C@]2([C@H](O)CCC([C@H]2[C@@H]3O)(C)C)[C@@H]4CC5
InChI=1S/C20H28O5/c1-10-11-4-5-12-18-9-25-20(24,19(12,8-11)15(10)22)16(23)14(18)17(2,3)7-6-13(18)21/h11-14,16,21,23-24H,1,4-9H2,2-3H3/t11-,12+,13-,14-,16+,18-,19+,20-/m1/s1
PXLVZESUZUOWAJ-ADBMOUBXSA-N
CSID:8535831, http://www.chemspider.com/Chemical-Structure.8535831.html (accessed 23:09, Jun 15, 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) = 1.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.80 (Adapted Stein & Brown method) Melting Pt (deg C): 197.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.33E-012 (Modified Grain method) Subcooled liquid VP: 2.19E-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): 131.8 log Kow used: 1.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1209.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.60E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.158E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.97 (KowWin est) Log Kaw used: -12.973 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.943 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1771 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8695 (months ) Biowin4 (Primary Survey Model) : 2.9582 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5813 Biowin6 (MITI Non-Linear Model): 0.0883 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7135 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): 2.92E-008 Pa (2.19E-010 mm Hg) Log Koa (Koawin est ): 14.943 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 103 Octanol/air (Koa) model: 215 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 = 118.9807 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.079 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 18 Log Koc: 1.255 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 = 0.816 (BCF = 6.549) log Kow used: 1.97 (estimated) Volatilization from Water: Henry LC: 2.6E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.203E+011 hours (1.751E+010 days) Half-Life from Model Lake : 4.586E+012 hours (1.911E+011 days) Removal In Wastewater Treatment: Total removal: 2.22 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.12 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 0.000101 1.98 1000 Water 23.8 1.44e+003 1000 Soil 76.1 2.88e+003 1000 Sediment 0.0908 1.3e+004 0 Persistence Time: 1.86e+003 hr
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