Try beta.chemspider
- 8 of 8 defined stereocentres
Trimethyl (1S,2S,4aR,4bR,8aR,9R,10S,10aS)-2,9,10-trihydroxy-4a-methyldodecahydro-1,7,7(2H)-phenanthrenetricarboxylate
O=C(OC)[C@H]3[C@@H]2[C@H](O)[C@H](O)[C@H]1[C@@H](CCC(C(=O)OC)(C(=O)OC)C1)[C@@]2(C)CC[C@@H]3O
InChI=1S/C21H32O9/c1-20-7-6-12(22)13(17(25)28-2)14(20)16(24)15(23)10-9-21(18(26)29-3,19(27)30-4)8-5-11(10)20/h10-16,22-24H,5-9H2,1-4H3/t10-,11-,12+,13-,14-,15-,16+,20-/m1/s1
QEOPSNYTCSRUAY-GMOBSDORSA-N
CSID:9308846, http://www.chemspider.com/Chemical-Structure.9308846.html (accessed 11:52, May 12, 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) = -0.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.70 (Adapted Stein & Brown method) Melting Pt (deg C): 203.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.62E-013 (Modified Grain method) Subcooled liquid VP: 1.25E-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): 2480 log Kow used: -0.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41544 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.20E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.683E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.10 (KowWin est) Log Kaw used: -14.046 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.946 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1744 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7286 (weeks-months) Biowin4 (Primary Survey Model) : 3.9979 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.2746 Biowin6 (MITI Non-Linear Model): 0.8401 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4393 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): 1.67E-009 Pa (1.25E-011 mm Hg) Log Koa (Koawin est ): 13.946 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.8E+003 Octanol/air (Koa) model: 21.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.8632 E-12 cm3/molecule-sec Half-Life = 0.210 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.523 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 285.4 Log Koc: 2.455 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.635E-002 L/mol-sec Kb Half-Life at pH 8: 220.679 days Kb Half-Life at pH 7: 6.042 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.10 (estimated) Volatilization from Water: Henry LC: 2.2E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.509E+012 hours (2.295E+011 days) Half-Life from Model Lake : 6.01E+013 hours (2.504E+012 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 0.000292 5.05 1000 Water 45.9 900 1000 Soil 54 1.8e+003 1000 Sediment 0.0888 8.1e+003 0 Persistence Time: 979 hr
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