Try beta.chemspider
- Double-bond stereo
- 4 of 6 defined stereocentres
(3beta,9xi,14xi,17E)-17-{[(Isopropylcarbamoyl)oxy]imino}androst-5-en-3-yl isopropylcarbamate
CC(C)NC(=O)O[C@H]1CC[C@@]2(C3CC[C@]\4(C([C@@H]3CC=C2C1)CC/C4=N\OC(=O)NC(C)C)C)C
InChI=1S/C27H43N3O4/c1-16(2)28-24(31)33-19-11-13-26(5)18(15-19)7-8-20-21-9-10-23(27(21,6)14-12-22(20)26)30-34-25(32)29-17(3)4/h7,16-17,19-22H,8-15H2,1-6H3,(H,28,31)(H,29,32)/b30-23+/t19-,20-,21?,22?,26-,27-/m0/s1
YXEKBLFIQYTWRW-JKLLGFKGSA-N
CSID:7844429, http://www.chemspider.com/Chemical-Structure.7844429.html (accessed 06:10, Jun 1, 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) = 6.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 490.16 (Adapted Stein & Brown method) Melting Pt (deg C): 192.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.57E-010 (Modified Grain method) Subcooled liquid VP: 4.86E-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): 0.00414 log Kow used: 6.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.062671 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.34E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.290E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.33 (KowWin est) Log Kaw used: -6.661 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.991 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2337 Biowin2 (Non-Linear Model) : 0.0021 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6815 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0511 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4903 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5173 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): 6.48E-006 Pa (4.86E-008 mm Hg) Log Koa (Koawin est ): 12.991 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.463 Octanol/air (Koa) model: 2.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.944 Mackay model : 0.974 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 155.7809 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.824 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.924E+005 Log Koc: 5.951 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.755E-003 L/mol-sec Kb Half-Life at pH 8: 12.513 years Kb Half-Life at pH 7: 125.133 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.174 (BCF = 1.494e+004) log Kow used: 6.33 (estimated) Volatilization from Water: Henry LC: 5.34E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.386E+005 hours (9943 days) Half-Life from Model Lake : 2.603E+006 hours (1.085E+005 days) Removal In Wastewater Treatment: Total removal: 93.15 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.37 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 0.00506 1.14 1000 Water 1.16 4.32e+003 1000 Soil 44.6 8.64e+003 1000 Sediment 54.2 3.89e+004 0 Persistence Time: 9.91e+003 hr
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