- Double-bond stereo
- 7 of 7 defined stereocentres
(E)-2-Diazonio-1-{[(11alpha)-3,20-dioxopregn-4-en-11-yl]oxy}ethenolate
CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O/C(=C/[N+]#N)/[O-])C
InChI=1S/C23H30N2O4/c1-13(26)17-6-7-18-16-5-4-14-10-15(27)8-9-22(14,2)21(16)19(11-23(17,18)3)29-20(28)12-25-24/h10,12,16-19,21H,4-9,11H2,1-3H3/b20-12+/t16-,17+,18-,19+,21+,22-,23+/m0/s1
QEDIRZDBKCRFRF-IMCFFWPVSA-N
CSID:4589499, http://www.chemspider.com/Chemical-Structure.4589499.html (accessed 11:27, Apr 19, 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) = 2.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 674.14 (Adapted Stein & Brown method) Melting Pt (deg C): 293.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.51E-019 (Modified Grain method) Subcooled liquid VP: 6.41E-016 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): 57.27 log Kow used: 2.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1948.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diazoniums Vinyl/Allyl Ketones Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.24E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.975E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.03 (KowWin est) Log Kaw used: -11.423 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.453 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1683 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0228 (months ) Biowin4 (Primary Survey Model) : 3.0830 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2949 Biowin6 (MITI Non-Linear Model): 0.0104 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0297 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): 8.55E-014 Pa (6.41E-016 mm Hg) Log Koa (Koawin est ): 13.453 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.51E+007 Octanol/air (Koa) model: 6.97 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 188.5004 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.681 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.012500 E-17 cm3/molecule-sec Half-Life = 0.569 Days (at 7E11 mol/cm3) Half-Life = 13.667 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 : 173.8 Log Koc: 2.240 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 = 0.861 (BCF = 7.259) log Kow used: 2.03 (estimated) Volatilization from Water: Henry LC: 9.24E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.267E+010 hours (5.277E+008 days) Half-Life from Model Lake : 1.382E+011 hours (5.757E+009 days) Removal In Wastewater Treatment: Total removal: 2.27 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.18 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 0.0484 1.24 1000 Water 28.6 1.44e+003 1000 Soil 71.3 2.88e+003 1000 Sediment 0.117 1.3e+004 0 Persistence Time: 1.15e+003 hr
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