Try beta.chemspider
- 9 of 9 defined stereocentres
(3beta,4beta,5alpha,20S)-20-(Dimethylamino)-3-[(3-methyl-2-butenoyl)amino]pregn-16-en-4-yl acetate
C[C@@H](C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H]([C@@H]4OC(=O)C)NC(=O)C=C(C)C)C)C)N(C)C
InChI=1S/C30H48N2O3/c1-18(2)17-27(34)31-26-14-16-30(6)24-13-15-29(5)22(19(3)32(7)8)11-12-23(29)21(24)9-10-25(30)28(26)35-20(4)33/h11,17,19,21,23-26,28H,9-10,12-16H2,1-8H3,(H,31,34)/t19-,21-,23-,24-,25-,26-,28+,29+,30+/m0/s1
SYWAOYCXRQDRLP-ULERWODGSA-N
CSID:8226608, http://www.chemspider.com/Chemical-Structure.8226608.html (accessed 10:49, May 4, 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) = 5.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 565.60 (Adapted Stein & Brown method) Melting Pt (deg C): 243.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.5E-012 (Modified Grain method) Subcooled liquid VP: 5.77E-010 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): 0.0102 log Kow used: 5.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.4467 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.26E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.563E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.79 (KowWin est) Log Kaw used: -10.759 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.549 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3280 Biowin2 (Non-Linear Model) : 0.0588 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5349 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9879 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0314 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8561 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): 7.69E-008 Pa (5.77E-010 mm Hg) Log Koa (Koawin est ): 16.549 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 39 Octanol/air (Koa) model: 8.69E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 249.2865 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.515 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.042E+006 Log Koc: 6.018 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec Kb Half-Life at pH 8: 266.184 days Kb Half-Life at pH 7: 7.288 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.758 (BCF = 5725) log Kow used: 5.79 (estimated) Volatilization from Water: Henry LC: 4.26E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.026E+009 hours (1.261E+008 days) Half-Life from Model Lake : 3.301E+010 hours (1.375E+009 days) Removal In Wastewater Treatment: Total removal: 91.01 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.25 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 0.000901 0.663 1000 Water 1.6 4.32e+003 1000 Soil 61.3 8.64e+003 1000 Sediment 37.1 3.89e+004 0 Persistence Time: 1.1e+004 hr
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