Try beta.chemspider
- 10 of 10 defined stereocentres
(3R)-5-[(1R,2R,4aS,8aS)-2-Hydroxy-2,5,5,8a-tetramethyldecahydro-1-naphthalenyl]-3-methyl-1-penten-3-yl 6-deoxy-beta-D-galactopyranoside
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@](C)(CC[C@@H]2[C@]3(CCCC([C@@H]3CC[C@@]2(C)O)(C)C)C)C=C)O)O)O
InChI=1S/C26H46O6/c1-8-24(5,32-22-21(29)20(28)19(27)16(2)31-22)14-10-18-25(6)13-9-12-23(3,4)17(25)11-15-26(18,7)30/h8,16-22,27-30H,1,9-15H2,2-7H3/t16-,17+,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
QIFUWGZVLWAGTD-BICFHPTJSA-N
CSID:9794156, http://www.chemspider.com/Chemical-Structure.9794156.html (accessed 08:45, Apr 28, 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) = 5.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 543.22 (Adapted Stein & Brown method) Melting Pt (deg C): 232.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.13E-015 (Modified Grain method) Subcooled liquid VP: 7.12E-013 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): 0.06449 log Kow used: 5.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 404.66 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.92E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.831E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.08 (KowWin est) Log Kaw used: -10.696 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.776 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4232 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8085 (months ) Biowin4 (Primary Survey Model) : 2.9469 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4220 Biowin6 (MITI Non-Linear Model): 0.0076 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5870 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): 9.49E-011 Pa (7.12E-013 mm Hg) Log Koa (Koawin est ): 15.776 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.16E+004 Octanol/air (Koa) model: 1.47E+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 = 112.8438 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.137 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 716 Log Koc: 2.855 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 = 3.208 (BCF = 1614) log Kow used: 5.08 (estimated) Volatilization from Water: Henry LC: 4.92E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.537E+009 hours (1.057E+008 days) Half-Life from Model Lake : 2.768E+010 hours (1.153E+009 days) Removal In Wastewater Treatment: Total removal: 80.08 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.39 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 0.0396 2.24 1000 Water 8.06 1.44e+003 1000 Soil 62.7 2.88e+003 1000 Sediment 29.2 1.3e+004 0 Persistence Time: 2.39e+003 hr
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