Try beta.chemspider
- 10 of 11 defined stereocentres
(3beta,22S,23R)-3,22,23-Trihydroxy-26,29-epoxystigmasta-5,24(28)-diene-7,29-dione
CC1COC(=O)C=C1[C@H]([C@H]([C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C(=O)C=C5[C@@]4(CC[C@@H](C5)O)C)C)O)O
InChI=1S/C29H42O6/c1-15-14-35-24(32)13-19(15)27(34)26(33)16(2)20-5-6-21-25-22(8-10-29(20,21)4)28(3)9-7-18(30)11-17(28)12-23(25)31/h12-13,15-16,18,20-22,25-27,30,33-34H,5-11,14H2,1-4H3/t15?,16-,18-,20+,21-,22-,25-,26-,27+,28-,29+/m0/s1
WHYZWKJWWNQRQQ-KKMNXKHISA-N
CSID:140603, http://www.chemspider.com/Chemical-Structure.140603.html (accessed 23:13, Apr 29, 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) = 3.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 635.71 (Adapted Stein & Brown method) Melting Pt (deg C): 275.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.95E-019 (Modified Grain method) Subcooled liquid VP: 5.25E-016 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): 1.54 log Kow used: 3.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 49.173 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.64E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.721E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.22 (KowWin est) Log Kaw used: -11.967 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.187 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8052 Biowin2 (Non-Linear Model) : 0.4090 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2971 (weeks-months) Biowin4 (Primary Survey Model) : 3.4338 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4390 Biowin6 (MITI Non-Linear Model): 0.0298 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3404 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): 7E-014 Pa (5.25E-016 mm Hg) Log Koa (Koawin est ): 15.187 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.29E+007 Octanol/air (Koa) model: 378 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 = 177.6642 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 = 8.531250 E-17 cm3/molecule-sec Half-Life = 0.134 Days (at 7E11 mol/cm3) Half-Life = 3.224 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 : 6094 Log Koc: 3.785 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 = 1.782 (BCF = 60.54) log Kow used: 3.22 (estimated) Volatilization from Water: Henry LC: 2.64E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.892E+010 hours (2.038E+009 days) Half-Life from Model Lake : 5.337E+011 hours (2.224E+010 days) Removal In Wastewater Treatment: Total removal: 8.06 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.92 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 0.0425 0.998 1000 Water 18.4 900 1000 Soil 80.9 1.8e+003 1000 Sediment 0.69 8.1e+003 0 Persistence Time: 1.07e+003 hr
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