Try beta.chemspider
- 7 of 7 defined stereocentres
(11beta)-11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl N,N-diethylglycinate
CCN(CC)CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)O
InChI=1S/C27H39NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h9,11,13,19-21,24,30,33H,5-8,10,12,14-16H2,1-4H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1
ILZSJEITWDWIRX-FOMYWIRZSA-N
CSID:16735978, http://www.chemspider.com/Chemical-Structure.16735978.html (accessed 05:53, Apr 27, 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) = 2.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 569.29 (Adapted Stein & Brown method) Melting Pt (deg C): 244.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.72E-015 (Modified Grain method) MP (exp database): 176 deg C Subcooled liquid VP: 3.59E-013 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): 110.1 log Kow used: 2.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.721 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.10E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.502E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.33 (KowWin est) Log Kaw used: -11.681 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.011 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1116 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5166 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7301 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5278 Biowin6 (MITI Non-Linear Model): 0.0420 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5978 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): 4.79E-011 Pa (3.59E-013 mm Hg) Log Koa (Koawin est ): 14.011 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.27E+004 Octanol/air (Koa) model: 25.2 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 = 157.3800 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.816 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec Half-Life = 0.873 Days (at 7E11 mol/cm3) Half-Life = 20.955 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 : 81.9 Log Koc: 1.913 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.491E+000 L/mol-sec Kb Half-Life at pH 8: 20.286 hours Kb Half-Life at pH 7: 8.452 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.094 (BCF = 12.42) log Kow used: 2.33 (estimated) Volatilization from Water: Henry LC: 5.1E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.498E+010 hours (1.041E+009 days) Half-Life from Model Lake : 2.725E+011 hours (1.136E+010 days) Removal In Wastewater Treatment: Total removal: 2.69 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.60 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 0.0223 1.51 1000 Water 18.6 4.32e+003 1000 Soil 81.3 8.64e+003 1000 Sediment 0.122 3.89e+004 0 Persistence Time: 2.6e+003 hr
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