Try beta.chemspider
- 8 of 8 defined stereocentres
(8alpha,9beta,14beta,23S,24R)-23,24,25-Trihydroxydammara-11,13(17)-diene-3,16-dione
O=C4C(C)(C)[C@@H]3CC[C@]2([C@@H](/C=C\C1=C(\C(=O)C[C@@]12C)[C@H](C)C[C@H](O)[C@@H](O)C(O)(C)C)[C@@]3(C)CC4)C
InChI=1S/C30H46O5/c1-17(15-19(31)25(34)27(4,5)35)24-18-9-10-22-28(6)13-12-23(33)26(2,3)21(28)11-14-29(22,7)30(18,8)16-20(24)32/h9-10,17,19,21-22,25,31,34-35H,11-16H2,1-8H3/t17-,19+,21+,22+,25-,28+,29+,30+/m1/s1
PGQUPZCFLHXEHV-UKRPUCOJSA-N
CSID:8249697, http://www.chemspider.com/Chemical-Structure.8249697.html (accessed 03:59, May 7, 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) = 4.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.08 (Adapted Stein & Brown method) Melting Pt (deg C): 250.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.47E-016 (Modified Grain method) Subcooled liquid VP: 4.11E-014 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): 0.2603 log Kow used: 4.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 53.102 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 : 3.44E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.617E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.13 (KowWin est) Log Kaw used: -11.852 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.982 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0727 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3380 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5928 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1966 Biowin6 (MITI Non-Linear Model): 0.0101 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1297 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): 5.48E-012 Pa (4.11E-014 mm Hg) Log Koa (Koawin est ): 15.982 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.47E+005 Octanol/air (Koa) model: 2.36E+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 = 306.0930 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.159 Min Ozone Reaction: OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 48.221 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 : 3536 Log Koc: 3.549 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 = 2.478 (BCF = 300.6) log Kow used: 4.13 (estimated) Volatilization from Water: Henry LC: 3.44E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.755E+010 hours (1.564E+009 days) Half-Life from Model Lake : 4.096E+011 hours (1.707E+010 days) Removal In Wastewater Treatment: Total removal: 36.33 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.96 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 0.0042 0.41 1000 Water 6.3 4.32e+003 1000 Soil 89.9 8.64e+003 1000 Sediment 3.8 3.89e+004 0 Persistence Time: 4.59e+003 hr
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