Try beta.chemspider
16-(1-Aziridinyl)-20-oxopregnan-3-yl acetate
CC(=O)C1C(CC2C1(CCC3C2CCC4C3(CCC(C4)OC(=O)C)C)C)N5CC5
InChI=1S/C25H39NO3/c1-15(27)23-22(26-11-12-26)14-21-19-6-5-17-13-18(29-16(2)28)7-9-24(17,3)20(19)8-10-25(21,23)4/h17-23H,5-14H2,1-4H3
NJLMBLDTURKJEK-UHFFFAOYSA-N
CSID:243397, http://www.chemspider.com/Chemical-Structure.243397.html (accessed 13:51, Apr 23, 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) = 4.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.33 (Adapted Stein & Brown method) Melting Pt (deg C): 186.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.39E-008 (Modified Grain method) Subcooled liquid VP: 6.79E-007 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): 11.7 log Kow used: 4.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37.068 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aziridines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.60E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.278E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.00 (KowWin est) Log Kaw used: -8.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.184 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1642 Biowin2 (Non-Linear Model) : 0.0087 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7504 (months ) Biowin4 (Primary Survey Model) : 2.8802 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3153 Biowin6 (MITI Non-Linear Model): 0.0135 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3695 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): 9.05E-005 Pa (6.79E-007 mm Hg) Log Koa (Koawin est ): 12.184 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0331 Octanol/air (Koa) model: 0.375 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.545 Mackay model : 0.726 Octanol/air (Koa) model: 0.968 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 92.3377 E-12 cm3/molecule-sec Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.390 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.635 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.997E+004 Log Koc: 4.300 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 = 2.380 (BCF = 240) log Kow used: 4.00 (estimated) Volatilization from Water: Henry LC: 1.6E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.333E+006 hours (3.055E+005 days) Half-Life from Model Lake : 8E+007 hours (3.333E+006 days) Removal In Wastewater Treatment: Total removal: 30.06 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.74 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 0.00191 2.78 1000 Water 8.61 1.44e+003 1000 Soil 88.8 2.88e+003 1000 Sediment 2.58 1.3e+004 0 Persistence Time: 2.87e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight