Try beta.chemspider
- 4 of 4 defined stereocentres
(1R,2R,3R,4S)-1,3,4-Triacetoxy-11-diazonio-2,10-dihydroxy-2-methyl-9-oxo-2,3,4,9-tetrahydro-1H-benzo[b]fluoren-5-olate
N#[N+]/C3=C2/C(=C(/[O-])\C=1\C(\C(=O)/C=C\C=1)=C2\O)/C4=C3[C@@H](OC(=O)C)[C@@](O)([C@H](OC(=O)C)[C@H]4OC(=O)C)C
InChI=1S/C24H20N2O10/c1-8(27)34-21-15-14-16(20(32)13-11(19(14)31)6-5-7-12(13)30)18(26-25)17(15)22(35-9(2)28)24(4,33)23(21)36-10(3)29/h5-7,21-23,33H,1-4H3,(H-,30,31,32)/t21-,22+,23+,24+/m0/s1
KKAKIZLCZKHILO-OLKYXYMISA-N
CSID:8430744, http://www.chemspider.com/Chemical-Structure.8430744.html (accessed 00:57, Apr 27, 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) = -0.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 814.50 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.53E-026 (Modified Grain method) Subcooled liquid VP: 2.83E-022 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): 780.7 log Kow used: -0.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3366.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diazoniums Esters Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.91E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.636E-029 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.02 (KowWin est) Log Kaw used: -17.925 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.905 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3275 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6303 (weeks-months) Biowin4 (Primary Survey Model) : 3.9434 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8527 Biowin6 (MITI Non-Linear Model): 0.1809 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2101 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): 3.77E-020 Pa (2.83E-022 mm Hg) Log Koa (Koawin est ): 17.905 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.95E+013 Octanol/air (Koa) model: 1.97E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 300.3004 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.645 Min Ozone Reaction: OVERALL Ozone Rate Constant = 35.842503 E-17 cm3/molecule-sec Half-Life = 0.032 Days (at 7E11 mol/cm3) Half-Life = 46.041 Min 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 : 179.2 Log Koc: 2.253 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.643E-002 L/mol-sec Kb Half-Life at pH 8: 83.186 days Kb Half-Life at pH 7: 2.278 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.02 (estimated) Volatilization from Water: Henry LC: 2.91E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.487E+016 hours (1.87E+015 days) Half-Life from Model Lake : 4.895E+017 hours (2.04E+016 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0315 0.404 1000 Water 52.8 900 1000 Soil 47.1 1.8e+003 1000 Sediment 0.102 8.1e+003 0 Persistence Time: 603 hr
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