Try beta.chemspider
- 6 of 6 defined stereocentres
21-Diazonio-3-oxopregna-4,20-dien-20-olate
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=C[N+]#N)[O-])CCC4=CC(=O)CC[C@]34C
InChI=1S/C21H28N2O2/c1-20-9-7-14(24)11-13(20)3-4-15-16-5-6-18(19(25)12-23-22)21(16,2)10-8-17(15)20/h11-12,15-18H,3-10H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1
LCUJWGFEKPBUNF-YFWFAHHUSA-N
CSID:94462, http://www.chemspider.com/Chemical-Structure.94462.html (accessed 10:32, Apr 24, 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) = 4.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 619.58 (Adapted Stein & Brown method) Melting Pt (deg C): 268.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.49E-017 (Modified Grain method) Subcooled liquid VP: 3.53E-014 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): 1.161 log Kow used: 4.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.654 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diazoniums Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.32E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.899E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.42 (KowWin est) Log Kaw used: -7.023 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.443 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5365 Biowin2 (Non-Linear Model) : 0.0290 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1822 (months ) Biowin4 (Primary Survey Model) : 3.1987 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3552 Biowin6 (MITI Non-Linear Model): 0.0371 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4604 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): 4.71E-012 Pa (3.53E-014 mm Hg) Log Koa (Koawin est ): 11.443 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.37E+005 Octanol/air (Koa) model: 0.0681 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.845 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 154.7723 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.829 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec Half-Life = 0.504 Days (at 7E11 mol/cm3) Half-Life = 12.090 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6203 Log Koc: 3.793 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 = 2.707 (BCF = 509.4) log Kow used: 4.42 (estimated) Volatilization from Water: Henry LC: 2.32E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.663E+005 hours (1.943E+004 days) Half-Life from Model Lake : 5.088E+006 hours (2.12E+005 days) Removal In Wastewater Treatment: Total removal: 51.76 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.27 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 0.035 1.46 1000 Water 11.8 1.44e+003 1000 Soil 78.5 2.88e+003 1000 Sediment 9.68 1.3e+004 0 Persistence Time: 1.85e+003 hr
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