Try beta.chemspider
- 4 of 7 defined stereocentres
2-{[(8xi,9xi,11beta,14xi)-11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl]sulfanyl}-N,N-diethylacetamide
CCN(CC)C(=O)CSCC(=O)[C@]1(CCC2[C@@]1(C[C@@H](C3C2CCC4=CC(=O)CC[C@]34C)O)C)O
InChI=1S/C27H41NO5S/c1-5-28(6-2)23(32)16-34-15-22(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/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3/t19?,20?,21-,24?,25-,26-,27-/m0/s1
AEPCCILPSNUTKH-FNDRNOHDSA-N
CSID:2343952, http://www.chemspider.com/Chemical-Structure.2343952.html (accessed 03:44, May 6, 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) = 2.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 619.30 (Adapted Stein & Brown method) Melting Pt (deg C): 268.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.77E-017 (Modified Grain method) Subcooled liquid VP: 8.31E-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): 7.946 log Kow used: 2.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 75.961 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 : 5.10E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.441E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.35 (KowWin est) Log Kaw used: -15.681 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.031 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3442 Biowin2 (Non-Linear Model) : 0.0019 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5370 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9685 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3688 Biowin6 (MITI Non-Linear Model): 0.0188 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3556 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): 1.11E-012 Pa (8.31E-015 mm Hg) Log Koa (Koawin est ): 18.031 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.71E+006 Octanol/air (Koa) model: 2.64E+005 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 = 147.3377 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.871 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 350.1 Log Koc: 2.544 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 = 1.111 (BCF = 12.9) log Kow used: 2.35 (estimated) Volatilization from Water: Henry LC: 5.1E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.546E+014 hours (1.061E+013 days) Half-Life from Model Lake : 2.777E+015 hours (1.157E+014 days) Removal In Wastewater Treatment: Total removal: 2.73 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.64 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 0.00301 1.63 1000 Water 15.4 4.32e+003 1000 Soil 84.5 8.64e+003 1000 Sediment 0.105 3.89e+004 0 Persistence Time: 3.86e+003 hr
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