Try beta.chemspider
- 14 of 14 defined stereocentres
(1beta,3beta,4beta,5beta,6beta)-Spirost-25(27)-en-1,3,4,5,6-pentol
O[C@@H]5C[C@@H]1[C@H](CC[C@]3([C@H]1C[C@@H]4O[C@@]2(OCC(=C)/CC2)[C@H]([C@H]34)C)C)[C@@]6(C)[C@H](O)C[C@H](O)[C@H](O)[C@@]56O
InChI=1S/C27H42O7/c1-13-5-8-26(33-12-13)14(2)22-19(34-26)10-17-15-9-21(30)27(32)23(31)18(28)11-20(29)25(27,4)16(15)6-7-24(17,22)3/h14-23,28-32H,1,5-12H2,2-4H3/t14-,15+,16-,17-,18-,19-,20+,21+,22-,23-,24-,25-,26+,27-/m0/s1
XWJOTGWLVMIWIP-CDPRMLNKSA-N
CSID:8847674, http://www.chemspider.com/Chemical-Structure.8847674.html (accessed 09:02, May 9, 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) = 2.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 603.22 (Adapted Stein & Brown method) Melting Pt (deg C): 260.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-017 (Modified Grain method) Subcooled liquid VP: 6.76E-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): 6.131 log Kow used: 2.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 60701 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 : 2.41E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.828E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.58 (KowWin est) Log Kaw used: -13.006 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.586 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2758 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9155 (months ) Biowin4 (Primary Survey Model) : 3.0417 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5020 Biowin6 (MITI Non-Linear Model): 0.0056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4356 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): 9.01E-013 Pa (6.76E-015 mm Hg) Log Koa (Koawin est ): 15.586 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.33E+006 Octanol/air (Koa) model: 946 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 = 177.7313 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.722 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3232 Log Koc: 3.509 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 = 1.287 (BCF = 19.37) log Kow used: 2.58 (estimated) Volatilization from Water: Henry LC: 2.41E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.315E+011 hours (2.215E+010 days) Half-Life from Model Lake : 5.798E+012 hours (2.416E+011 days) Removal In Wastewater Treatment: Total removal: 3.34 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.24 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 0.0417 1.36 1000 Water 19.1 1.44e+003 1000 Soil 80.7 2.88e+003 1000 Sediment 0.191 1.3e+004 0 Persistence Time: 1.44e+003 hr
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