Try beta.chemspider
- 6 of 6 defined stereocentres
2,4,6-Trihydroxy-5-{(1S)-1-[(1S,4R,4aR,6R,8aS)-4-hydroxy-6-(2-hydroxy-2-propanyl)-4,8a-dimethyldecahydro-1-naphthalenyl]-3-methylbutyl}isophthalaldehyde
CC(C)C[C@@H]([C@@H]1CC[C@@]([C@H]2[C@]1(CC[C@H](C2)C(C)(C)O)C)(C)O)C3=C(C(=C(C(=C3O)C=O)O)C=O)O
InChI=1S/C28H42O7/c1-15(2)11-17(22-24(32)18(13-29)23(31)19(14-30)25(22)33)20-8-10-28(6,35)21-12-16(26(3,4)34)7-9-27(20,21)5/h13-17,20-21,31-35H,7-12H2,1-6H3/t16-,17+,20+,21-,27+,28-/m1/s1
PXQFFMATXFLUPK-CHKSIUCGSA-N
CSID:8204117, http://www.chemspider.com/Chemical-Structure.8204117.html (accessed 20:37, Apr 26, 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) = 8.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 633.96 (Adapted Stein & Brown method) Melting Pt (deg C): 275.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.77E-018 (Modified Grain method) Subcooled liquid VP: 2.73E-015 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): 8.821e-005 log Kow used: 8.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4618 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.70E-015 atm-m3/mole Group Method: 1.12E-027 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.491E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.84 (KowWin est) Log Kaw used: -12.716 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.556 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9335 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6175 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1234 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5982 Biowin6 (MITI Non-Linear Model): 0.1207 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8597 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): 3.64E-013 Pa (2.73E-015 mm Hg) Log Koa (Koawin est ): 21.556 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.24E+006 Octanol/air (Koa) model: 8.83E+008 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 = 279.1765 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.585 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 5533 Log Koc: 3.743 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 = 2.289 (BCF = 194.6) log Kow used: 8.84 (estimated) Volatilization from Water: Henry LC: 4.7E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.759E+011 hours (1.15E+010 days) Half-Life from Model Lake : 3.01E+012 hours (1.254E+011 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00389 0.919 1000 Water 0.744 4.32e+003 1000 Soil 39.9 8.64e+003 1000 Sediment 59.4 3.89e+004 0 Persistence Time: 1.08e+004 hr
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