Try beta.chemspider
- 9 of 9 defined stereocentres
(3R)-3-Methyl-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]-1-penten-3-yl 3-O-acetyl-6-deoxy-beta-D-galactopyranoside
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@](C)(CC[C@H]2C(=CC[C@@H]3[C@@]2(CCCC3(C)C)C)C)C=C)O)OC(=O)C)O
InChI=1S/C28H46O6/c1-9-27(7,34-25-23(31)24(33-19(4)29)22(30)18(3)32-25)16-13-20-17(2)11-12-21-26(5,6)14-10-15-28(20,21)8/h9,11,18,20-25,30-31H,1,10,12-16H2,2-8H3/t18-,20+,21+,22+,23-,24+,25+,27+,28-/m1/s1
WWGDINVWMUFHKK-QNKMPZKGSA-N
CSID:9887416, http://www.chemspider.com/Chemical-Structure.9887416.html (accessed 22:50, May 23, 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) = 6.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.63 (Adapted Stein & Brown method) Melting Pt (deg C): 225.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.14E-014 (Modified Grain method) Subcooled liquid VP: 7.34E-012 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): 0.001247 log Kow used: 6.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.72517 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.09E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.596E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.90 (KowWin est) Log Kaw used: -10.430 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.330 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2352 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9478 (months ) Biowin4 (Primary Survey Model) : 3.1652 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4524 Biowin6 (MITI Non-Linear Model): 0.0090 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2467 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): 9.79E-010 Pa (7.34E-012 mm Hg) Log Koa (Koawin est ): 17.330 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.07E+003 Octanol/air (Koa) model: 5.25E+004 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 = 180.7008 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.710 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.174999 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.222 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 : 130.4 Log Koc: 2.115 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.805E-003 L/mol-sec Kb Half-Life at pH 8: 7.829 years Kb Half-Life at pH 7: 78.287 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.616 (BCF = 4.127e+004) log Kow used: 6.90 (estimated) Volatilization from Water: Henry LC: 9.09E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.409E+009 hours (5.872E+007 days) Half-Life from Model Lake : 1.537E+010 hours (6.405E+008 days) Removal In Wastewater Treatment: Total removal: 93.80 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.02 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 0.00448 0.44 1000 Water 1.62 1.44e+003 1000 Soil 31.1 2.88e+003 1000 Sediment 67.2 1.3e+004 0 Persistence Time: 4.56e+003 hr
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