- 11 of 11 defined stereocentres
(1beta,3beta)-Spirosta-5,25(27)-dien-1,3,14,17-tetrol
C[C@@H]1[C@@]2(CCC(=C)CO2)O[C@@H]3[C@]1([C@]4(CC[C@H]5[C@H]([C@@]4(C3)O)CC=C6[C@@]5([C@@H](C[C@@H](C6)O)O)C)C)O
InChI=1S/C27H40O6/c1-15-7-10-26(32-14-15)16(2)27(31)22(33-26)13-25(30)20-6-5-17-11-18(28)12-21(29)24(17,4)19(20)8-9-23(25,27)3/h5,16,18-22,28-31H,1,6-14H2,2-4H3/t16-,18-,19+,20-,21-,22+,23+,24+,25-,26-,27-/m1/s1
YDCAYRNXFGXGAJ-DETVFNIRSA-N
CSID:9169385, http://www.chemspider.com/Chemical-Structure.9169385.html (accessed 07:05, Sep 25, 2023)
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) = 4.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 562.59 (Adapted Stein & Brown method) Melting Pt (deg C): 241.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.19E-016 (Modified Grain method) Subcooled liquid VP: 1.6E-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): 0.3 log Kow used: 4.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 118.84 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 : 6.86E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.453E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.25 (KowWin est) Log Kaw used: -11.552 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.802 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7687 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4233 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6554 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2771 Biowin6 (MITI Non-Linear Model): 0.0041 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3867 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): 2.13E-011 Pa (1.6E-013 mm Hg) Log Koa (Koawin est ): 15.802 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.41E+005 Octanol/air (Koa) model: 1.56E+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 = 234.0371 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.548 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.593750 E-17 cm3/molecule-sec Half-Life = 0.133 Days (at 7E11 mol/cm3) Half-Life = 3.200 Hrs 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 : 1804 Log Koc: 3.256 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 = 2.572 (BCF = 373.2) log Kow used: 4.25 (estimated) Volatilization from Water: Henry LC: 6.86E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.832E+010 hours (7.632E+008 days) Half-Life from Model Lake : 1.998E+011 hours (8.326E+009 days) Removal In Wastewater Treatment: Total removal: 42.58 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.16 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 0.00788 0.817 1000 Water 6.04 4.32e+003 1000 Soil 89 8.64e+003 1000 Sediment 4.95 3.89e+004 0 Persistence Time: 4.74e+003 hr
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