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- 4 of 4 defined stereocentres
(1R,2R,3R,4S)-1,3-Diacetoxy-11-diazonio-2,4,10-trihydroxy-2-methyl-9-oxo-2,3,4,9-tetrahydro-1H-benzo[b]fluoren-5-olate
CC(=O)O[C@@H]1[C@H](C2=C([C@H]([C@@]1(C)O)OC(=O)C)C(=c3c2c(c4=CC=CC(=O)c4c3O)[O-])[N+]#N)O
InChI=1S/C22H18N2O9/c1-7(25)32-20-15-13(19(30)21(22(20,3)31)33-8(2)26)12-14(16(15)24-23)18(29)11-9(17(12)28)5-4-6-10(11)27/h4-6,19-21,30-31H,1-3H3,(H-,27,28,29)/t19-,20+,21+,22+/m0/s1
MMPWFGWAKNXPLJ-DXBBTUNJSA-N
CSID:142161, http://www.chemspider.com/Chemical-Structure.142161.html (accessed 16:51, Apr 25, 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) = -1.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 804.82 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.22E-025 (Modified Grain method) Subcooled liquid VP: 6.27E-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): 1.044e+004 log Kow used: -1.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 68484 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 : 4.47E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.002E-030 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.03 (KowWin est) Log Kaw used: -16.738 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.708 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3320 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7430 (weeks-months) Biowin4 (Primary Survey Model) : 3.9046 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7947 Biowin6 (MITI Non-Linear Model): 0.1470 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2506 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): 8.36E-020 Pa (6.27E-022 mm Hg) Log Koa (Koawin est ): 15.708 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.59E+013 Octanol/air (Koa) model: 1.25E+003 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 = 304.9320 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.255 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 : 32.52 Log Koc: 1.512 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.611E-003 L/mol-sec Kb Half-Life at pH 8: 3.914 years Kb Half-Life at pH 7: 39.144 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.03 (estimated) Volatilization from Water: Henry LC: 4.47E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.795E+015 hours (1.165E+014 days) Half-Life from Model Lake : 3.049E+016 hours (1.271E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.401 1000 Water 53.4 900 1000 Soil 46.5 1.8e+003 1000 Sediment 0.102 8.1e+003 0 Persistence Time: 598 hr
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