Try beta.chemspider
- Double-bond stereo
- 4 of 8 defined stereocentres
(17E)-3-(Adamantan-1-yloxy)-N-methoxyestra-1,3,5(10)-trien-17-imine
O(\N=C6\[C@@]5(C)CC[C@@H]7c4c(cc(OC13CC2CC(CC(C1)C2)C3)cc4)CC[C@H]7[C@@H]5CC6)C
InChI=1S/C29H39NO2/c1-28-10-9-24-23-6-4-22(32-29-15-18-11-19(16-29)13-20(12-18)17-29)14-21(23)3-5-25(24)26(28)7-8-27(28)30-31-2/h4,6,14,18-20,24-26H,3,5,7-13,15-17H2,1-2H3/b30-27+/t18?,19?,20?,24-,25-,26+,28+,29?/m1/s1
NJKRVKHOKCRZFX-YISTVGKMSA-N
CSID:9879450, http://www.chemspider.com/Chemical-Structure.9879450.html (accessed 15:32, 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) = 9.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.31 (Adapted Stein & Brown method) Melting Pt (deg C): 207.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.36E-010 (Modified Grain method) Subcooled liquid VP: 5.41E-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): 1.779e-005 log Kow used: 9.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.3364e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.040E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.40 (KowWin est) Log Kaw used: -3.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.713 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4145 Biowin2 (Non-Linear Model) : 0.0394 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6088 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8553 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0082 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4258 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): 7.21E-006 Pa (5.41E-008 mm Hg) Log Koa (Koawin est ): 12.713 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.416 Octanol/air (Koa) model: 1.27 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.938 Mackay model : 0.971 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 107.6773 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.192 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.773E+008 Log Koc: 8.249 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 = 1.524 (BCF = 33.46) log Kow used: 9.40 (estimated) Volatilization from Water: Henry LC: 1.19E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 104.6 hours (4.357 days) Half-Life from Model Lake : 1315 hours (54.81 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00921 2.38 1000 Water 0.732 4.32e+003 1000 Soil 40.7 8.64e+003 1000 Sediment 58.5 3.89e+004 0 Persistence Time: 1.1e+004 hr
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