- Double-bond stereo
- 5 of 7 defined stereocentres
(17xi)-3-Acetoxy-19-norpregn-4-en-20-yn-17-yl (2Z)-3-acetoxy-2-butenoate
C/C(=C/C(=O)OC1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(CC[C@H]34)OC(=O)C)C)C#C)/OC(=O)C
InChI=1S/C28H36O6/c1-6-28(34-26(31)15-17(2)32-18(3)29)14-12-25-24-9-7-20-16-21(33-19(4)30)8-10-22(20)23(24)11-13-27(25,28)5/h1,15-16,21-25H,7-14H2,2-5H3/b17-15-/t21?,22-,23+,24+,25-,27-,28?/m0/s1
UKLLMPFMXAPFRE-XFTCBXHWSA-N
CSID:4943852, http://www.chemspider.com/Chemical-Structure.4943852.html (accessed 07:07, Apr 19, 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) = 5.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.88 (Adapted Stein & Brown method) Melting Pt (deg C): 187.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-009 (Modified Grain method) Subcooled liquid VP: 6.6E-008 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): 0.01926 log Kow used: 5.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.28904 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.89E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.226E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.59 (KowWin est) Log Kaw used: -6.550 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.140 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6791 Biowin2 (Non-Linear Model) : 0.9942 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1600 (months ) Biowin4 (Primary Survey Model) : 3.5517 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7186 Biowin6 (MITI Non-Linear Model): 0.1845 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5450 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): 8.8E-006 Pa (6.6E-008 mm Hg) Log Koa (Koawin est ): 12.140 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.341 Octanol/air (Koa) model: 0.339 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.925 Mackay model : 0.965 Octanol/air (Koa) model: 0.964 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 151.0089 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.850 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 44.140499 E-17 cm3/molecule-sec Half-Life = 0.026 Days (at 7E11 mol/cm3) Half-Life = 37.386 Min Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.599E+006 Log Koc: 6.556 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.924E-001 L/mol-sec Kb Half-Life at pH 8: 41.702 days Kb Half-Life at pH 7: 1.142 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.601 (BCF = 3994) log Kow used: 5.59 (estimated) Volatilization from Water: Henry LC: 6.89E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.84E+005 hours (7665 days) Half-Life from Model Lake : 2.007E+006 hours (8.362E+004 days) Removal In Wastewater Treatment: Total removal: 89.31 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.56 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 0.00682 0.456 1000 Water 4.85 1.44e+003 1000 Soil 45.9 2.88e+003 1000 Sediment 49.2 1.3e+004 0 Persistence Time: 3.1e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight