Try beta.chemspider
- 7 of 7 defined stereocentres
2,4,6-Trihydroxy-5-{(1S)-1-[(1aR,4R,4aR,7S,7aS,7bR)-4-hydroxy-1,1,4,7-tetramethyldecahydro-1H-cyclopropa[e]azulen-7-yl]-3-methylbutyl}isophthalaldehyde
CC(C)C[C@H](c1c(c(c(c(c1O)C=O)O)C=O)O)[C@]2(CC[C@@H]3[C@@H]2[C@H]4[C@H](C4(C)C)CC[C@@]3(C)O)C
InChI=1S/C28H40O6/c1-14(2)11-19(20-24(32)15(12-29)23(31)16(13-30)25(20)33)27(5)9-7-18-22(27)21-17(26(21,3)4)8-10-28(18,6)34/h12-14,17-19,21-22,31-34H,7-11H2,1-6H3/t17-,18-,19-,21-,22-,27-,28-/m1/s1
IBLPTYJTKWQCDX-NGLILROZSA-N
CSID:400193, http://www.chemspider.com/Chemical-Structure.400193.html (accessed 04:54, May 6, 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) = 9.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 601.63 (Adapted Stein & Brown method) Melting Pt (deg C): 260.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.51E-016 (Modified Grain method) Subcooled liquid VP: 1.3E-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): 6.688e-005 log Kow used: 9.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.090662 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.67E-014 atm-m3/mole Group Method: 1.51E-023 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.264E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.71 (KowWin est) Log Kaw used: -11.635 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.345 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9421 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6573 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1494 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6445 Biowin6 (MITI Non-Linear Model): 0.1380 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7002 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): 1.73E-011 Pa (1.3E-013 mm Hg) Log Koa (Koawin est ): 21.345 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.73E+005 Octanol/air (Koa) model: 5.43E+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 = 259.5836 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.667 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 : 1.175E+005 Log Koc: 5.070 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 = 1.094 (BCF = 12.41) log Kow used: 9.71 (estimated) Volatilization from Water: Henry LC: 5.67E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.245E+010 hours (9.354E+008 days) Half-Life from Model Lake : 2.449E+011 hours (1.02E+010 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00414 0.989 1000 Water 0.742 4.32e+003 1000 Soil 40 8.64e+003 1000 Sediment 59.3 3.89e+004 0 Persistence Time: 1.08e+004 hr
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