Try beta.chemspider
- 11 of 11 defined stereocentres
(3beta)-20-Oxopregna-5,16-dien-3-yl beta-D-glucopyranoside
O=C(\C1=C\C[C@@H]5[C@]1(C)CC[C@H]4[C@H]5C/C=C3/C[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CC[C@@]34C)C
InChI=1S/C27H40O7/c1-14(29)18-6-7-19-17-5-4-15-12-16(8-10-26(15,2)20(17)9-11-27(18,19)3)33-25-24(32)23(31)22(30)21(13-28)34-25/h4,6,16-17,19-25,28,30-32H,5,7-13H2,1-3H3/t16-,17-,19-,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
QGPKWSCRJIOXBP-XLDQIIBYSA-N
CSID:9617808, http://www.chemspider.com/Chemical-Structure.9617808.html (accessed 19:23, May 21, 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) = 2.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 614.67 (Adapted Stein & Brown method) Melting Pt (deg C): 266.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.22E-018 (Modified Grain method) Subcooled liquid VP: 2.75E-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): 12.81 log Kow used: 2.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42351 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.74E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.045E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.22 (KowWin est) Log Kaw used: -14.816 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.036 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0998 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3217 (weeks-months) Biowin4 (Primary Survey Model) : 3.3293 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5078 Biowin6 (MITI Non-Linear Model): 0.0085 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0525 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): 3.67E-013 Pa (2.75E-015 mm Hg) Log Koa (Koawin est ): 17.036 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.18E+006 Octanol/air (Koa) model: 2.67E+004 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 = 263.7017 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.204 Min Ozone Reaction: OVERALL Ozone Rate Constant = 10.465000 E-17 cm3/molecule-sec Half-Life = 0.110 Days (at 7E11 mol/cm3) Half-Life = 2.628 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 : 232.8 Log Koc: 2.367 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 = 1.010 (BCF = 10.24) log Kow used: 2.22 (estimated) Volatilization from Water: Henry LC: 3.74E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.418E+013 hours (1.424E+012 days) Half-Life from Model Lake : 3.728E+014 hours (1.553E+013 days) Removal In Wastewater Treatment: Total removal: 2.51 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.41 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 0.0307 0.71 1000 Water 25.2 900 1000 Soil 74.6 1.8e+003 1000 Sediment 0.13 8.1e+003 0 Persistence Time: 965 hr
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