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3-Carbamoyl-10-chloro-1-(dimethylammonio)-4a,7,11-trihydroxy-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydro-2,5-tetracenediolate
C[NH+](C)[C@@H]1[C@@H]2C[C@@H]3[C@H](c4c(ccc(c4C(=O)C3=C([C@@]2(C(=O)C(=C1[O-])C(=N)O)O)[O-])O)Cl)O
InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-26,28-29,32H,5H2,1-2H3,(H2,23,31)/p-1
FMTDIUIBLCQGJB-UHFFFAOYSA-M
CSID:21234302, http://www.chemspider.com/Chemical-Structure.21234302.html (accessed 13:29, Apr 26, 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) = -0.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 750.95 (Adapted Stein & Brown method) Melting Pt (deg C): 329.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.81E-023 (Modified Grain method) Subcooled liquid VP: 5.11E-020 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): 1.52e+004 log Kow used: -0.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5753.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Vinyl/Allyl Ketones Benzyl Alcohols Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.68E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.284E-028 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.61 (KowWin est) Log Kaw used: -17.718 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.108 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5603 Biowin2 (Non-Linear Model) : 0.0020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9897 (months ) Biowin4 (Primary Survey Model) : 2.9539 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1658 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5986 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): 6.81E-018 Pa (5.11E-020 mm Hg) Log Koa (Koawin est ): 17.108 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.4E+011 Octanol/air (Koa) model: 3.15E+004 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 = 274.2522 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.080 Min 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 Reaction With Nitrate Radicals May Be Important! 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 : 409.9 Log Koc: 2.613 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 = 0.500 (BCF = 3.162) log Kow used: -0.61 (estimated) Volatilization from Water: Henry LC: 4.68E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.697E+016 hours (1.124E+015 days) Half-Life from Model Lake : 2.943E+017 hours (1.226E+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 0.0544 0.869 1000 Water 55.6 1.44e+003 1000 Soil 44.2 2.88e+003 1000 Sediment 0.108 1.3e+004 0 Persistence Time: 730 hr
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