- 11 of 11 defined stereocentres
(1beta,3beta)-Spirosta-5,25(27)-dien-1,3-diol
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@@H](C5)O)O)C)C)O[C@]16CCC(=C)CO6
InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,16,18-24,28-29H,1,6-14H2,2-4H3/t16-,18+,19+,20-,21-,22-,23+,24-,25-,26-,27+/m0/s1
ALTRINCJVPIQNK-NHIXJPGBSA-N
CSID:8086125, http://www.chemspider.com/Chemical-Structure.8086125.html (accessed 11:30, Mar 28, 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) = 7.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.27 (Adapted Stein & Brown method) Melting Pt (deg C): 215.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.55E-013 (Modified Grain method) Subcooled liquid VP: 3.8E-011 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): 0.001296 log Kow used: 7.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.086867 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 : 5.13E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.545E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.25 (KowWin est) Log Kaw used: -8.678 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.928 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3856 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9182 (months ) Biowin4 (Primary Survey Model) : 3.0084 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2620 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6394 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): 5.07E-009 Pa (3.8E-011 mm Hg) Log Koa (Koawin est ): 15.928 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 592 Octanol/air (Koa) model: 2.08E+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 = 201.6230 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.637 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 : 734.5 Log Koc: 2.866 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 = 4.462 (BCF = 2.897e+004) log Kow used: 7.25 (estimated) Volatilization from Water: Henry LC: 5.13E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.363E+007 hours (9.845E+005 days) Half-Life from Model Lake : 2.578E+008 hours (1.074E+007 days) Removal In Wastewater Treatment: Total removal: 93.93 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.15 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 0.00891 0.911 1000 Water 1.49 1.44e+003 1000 Soil 30.7 2.88e+003 1000 Sediment 67.8 1.3e+004 0 Persistence Time: 4.66e+003 hr
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