Try beta.chemspider
- 9 of 9 defined stereocentres
(3S,4S,7R)-7-{(2S,3S,6R,8S,9R)-3,9-Dimethyl-8-[(3S)-3-methyl-4-penten-1-yl]-1,7-dioxaspiro[5.5]undec-2-yl}-4-hydroxy-3-methyl-2-octanone
O=C(C)[C@@H](C)[C@@H](O)CC[C@H]([C@@H]2O[C@@]1(O[C@H]([C@H](C)CC1)CC[C@@H](\C=C)C)CC[C@@H]2C)C
InChI=1S/C26H46O4/c1-8-17(2)9-12-24-18(3)13-15-26(29-24)16-14-20(5)25(30-26)19(4)10-11-23(28)21(6)22(7)27/h8,17-21,23-25,28H,1,9-16H2,2-7H3/t17-,18-,19-,20+,21-,23+,24+,25+,26-/m1/s1
RLHLTAGSVKXMJJ-QYVBQKOUSA-N
CSID:8749648, http://www.chemspider.com/Chemical-Structure.8749648.html (accessed 15:38, Jul 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) = 7.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.09 (Adapted Stein & Brown method) Melting Pt (deg C): 176.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.09E-011 (Modified Grain method) Subcooled liquid VP: 3.03E-009 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): 0.004791 log Kow used: 7.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.065222 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.71E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.391E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.23 (KowWin est) Log Kaw used: -9.448 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.678 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1668 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1732 (months ) Biowin4 (Primary Survey Model) : 3.1723 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0511 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8515 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): 4.04E-007 Pa (3.03E-009 mm Hg) Log Koa (Koawin est ): 16.678 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.43 Octanol/air (Koa) model: 1.17E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 125.6214 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.022 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 653 Log Koc: 2.815 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 = 4.494 (BCF = 3.122e+004) log Kow used: 7.23 (estimated) Volatilization from Water: Henry LC: 8.71E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.382E+008 hours (5.758E+006 days) Half-Life from Model Lake : 1.508E+009 hours (6.282E+007 days) Removal In Wastewater Treatment: Total removal: 93.92 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.14 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 0.00489 1.88 1000 Water 1.3 1.44e+003 1000 Soil 39.5 2.88e+003 1000 Sediment 59.2 1.3e+004 0 Persistence Time: 5.67e+003 hr
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