Try beta.chemspider
- 9 of 9 defined stereocentres
2-[(1R,4R,4aR,8aR)-4-Hydroxy-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydro-1-naphthalenyl]-2-propanyl beta-D-glucopyranoside
O(C(C)([C@@H]2CC[C@](O)(C)[C@@H]1CCC(=C/[C@H]12)\C)C)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO
InChI=1S/C21H36O7/c1-11-5-6-14-12(9-11)13(7-8-21(14,4)26)20(2,3)28-19-18(25)17(24)16(23)15(10-22)27-19/h9,12-19,22-26H,5-8,10H2,1-4H3/t12-,13+,14+,15+,16+,17-,18+,19-,21+/m0/s1
SCSWUPTYJNZVPY-JXBMFYSPSA-N
CSID:8772500, http://www.chemspider.com/Chemical-Structure.8772500.html (accessed 22:48, Jul 3, 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) = 1.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.66 (Adapted Stein & Brown method) Melting Pt (deg C): 233.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.31E-015 (Modified Grain method) Subcooled liquid VP: 5.91E-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): 195.2 log Kow used: 1.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.08E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.936E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.40 (KowWin est) Log Kaw used: -12.605 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.005 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1292 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5124 (weeks-months) Biowin4 (Primary Survey Model) : 3.4613 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5390 Biowin6 (MITI Non-Linear Model): 0.0182 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3461 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): 7.88E-011 Pa (5.91E-013 mm Hg) Log Koa (Koawin est ): 14.005 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.81E+004 Octanol/air (Koa) model: 24.8 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 = 183.3817 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.700 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! 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 : 90.22 Log Koc: 1.955 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 = 0.375 (BCF = 2.372) log Kow used: 1.40 (estimated) Volatilization from Water: Henry LC: 6.08E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.927E+011 hours (8.03E+009 days) Half-Life from Model Lake : 2.102E+012 hours (8.76E+010 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 0.0252 0.439 1000 Water 40.9 900 1000 Soil 58.9 1.8e+003 1000 Sediment 0.0983 8.1e+003 0 Persistence Time: 740 hr
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