17-(1-Aziridinylmethyl)androst-5-ene-3,17-diol
CC12CCC(CC1=CCC3C2CCC4(C3CCC4(CN5CC5)O)C)O
InChI=1S/C22H35NO2/c1-20-8-5-16(24)13-15(20)3-4-17-18(20)6-9-21(2)19(17)7-10-22(21,25)14-23-11-12-23/h3,16-19,24-25H,4-14H2,1-2H3
DHLGTTUFAHBXDS-UHFFFAOYSA-N
CSID:235027, http://www.chemspider.com/Chemical-Structure.235027.html (accessed 04:13, Apr 20, 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) = 3.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 435.80 (Adapted Stein & Brown method) Melting Pt (deg C): 182.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-010 (Modified Grain method) Subcooled liquid VP: 6.19E-009 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): 76.65 log Kow used: 3.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2872.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aziridines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.84E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.363E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.45 (KowWin est) Log Kaw used: -8.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.574 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0153 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7044 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7304 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2668 Biowin6 (MITI Non-Linear Model): 0.0231 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3577 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): 8.25E-007 Pa (6.19E-009 mm Hg) Log Koa (Koawin est ): 11.574 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.63 Octanol/air (Koa) model: 0.092 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.997 Octanol/air (Koa) model: 0.88 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 158.4008 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.810 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): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3286 Log Koc: 3.517 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 = 1.953 (BCF = 89.77) log Kow used: 3.45 (estimated) Volatilization from Water: Henry LC: 1.84E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.915E+006 hours (2.464E+005 days) Half-Life from Model Lake : 6.453E+007 hours (2.689E+006 days) Removal In Wastewater Treatment: Total removal: 11.94 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.77 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 0.01 1.13 1000 Water 7.07 4.32e+003 1000 Soil 92.3 8.64e+003 1000 Sediment 0.669 3.89e+004 0 Persistence Time: 4.57e+003 hr
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