Try beta.chemspider
- 12 of 12 defined stereocentres
(3beta,20S)-3,17-Dihydroxypregn-5-en-20-yl 2,6-dideoxy-beta-D-arabino-hexopyranoside
C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H](C)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O)O)O
InChI=1S/C27H44O6/c1-15-24(30)22(29)14-23(32-15)33-16(2)27(31)12-9-21-19-6-5-17-13-18(28)7-10-25(17,3)20(19)8-11-26(21,27)4/h5,15-16,18-24,28-31H,6-14H2,1-4H3/t15-,16+,18+,19-,20+,21+,22-,23+,24-,25+,26+,27+/m1/s1
MQSVACYEBUOKAY-NOQMFQFLSA-N
CSID:10258931, http://www.chemspider.com/Chemical-Structure.10258931.html (accessed 04:35, Apr 26, 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) = 2.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 569.19 (Adapted Stein & Brown method) Melting Pt (deg C): 244.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.96E-016 (Modified Grain method) Subcooled liquid VP: 9.59E-014 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): 11.38 log Kow used: 2.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16271 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.77E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.127E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.37 (KowWin est) Log Kaw used: -11.140 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.510 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2440 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9986 (months ) Biowin4 (Primary Survey Model) : 3.0859 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2533 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6050 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): 1.28E-011 Pa (9.59E-014 mm Hg) Log Koa (Koawin est ): 13.510 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.35E+005 Octanol/air (Koa) model: 7.94 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 209.7972 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.612 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 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 : 1967 Log Koc: 3.294 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 = 1.125 (BCF = 13.34) log Kow used: 2.37 (estimated) Volatilization from Water: Henry LC: 1.77E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.13E+009 hours (2.971E+008 days) Half-Life from Model Lake : 7.778E+010 hours (3.241E+009 days) Removal In Wastewater Treatment: Total removal: 2.78 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.68 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 0.0318 0.921 1000 Water 22.1 1.44e+003 1000 Soil 77.7 2.88e+003 1000 Sediment 0.15 1.3e+004 0 Persistence Time: 1.32e+003 hr
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