4-(Dimethylamino)-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenecarboxamide
CN(C)C1C(\O)=C(/C(=O)C2(O)C1C(O)C4\C(=C2\O)C(=O)c3c(O)cccc3C4(C)O)C(N)=O
InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)
IWVCMVBTMGNXQD-UHFFFAOYSA-N
CSID:10444496, http://www.chemspider.com/Chemical-Structure.10444496.html (accessed 06:24, Mar 29, 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) = -4.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 794.40 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.88E-025 (Modified Grain method) Subcooled liquid VP: 1.48E-021 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): 4.854e+005 log Kow used: -4.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.595E-031 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.55 (KowWin est) Log Kaw used: -22.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.782 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8140 Biowin2 (Non-Linear Model) : 0.0501 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0433 (months ) Biowin4 (Primary Survey Model) : 3.2673 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4690 Biowin6 (MITI Non-Linear Model): 0.0098 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0293 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): 1.97E-019 Pa (1.48E-021 mm Hg) Log Koa (Koawin est ): 17.782 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.52E+013 Octanol/air (Koa) model: 1.49E+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 = 363.1061 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.209 Min Ozone Reaction: OVERALL Ozone Rate Constant = 3.260000 E-17 cm3/molecule-sec Half-Life = 0.352 Days (at 7E11 mol/cm3) Half-Life = 8.437 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 : 58.97 Log Koc: 1.771 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: -4.55 (estimated) Volatilization from Water: Henry LC: 1.14E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.102E+021 hours (4.592E+019 days) Half-Life from Model Lake : 1.202E+022 hours (5.009E+020 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 0.0158 0.652 1000 Water 51.9 1.44e+003 1000 Soil 48 2.88e+003 1000 Sediment 0.101 1.3e+004 0 Persistence Time: 949 hr
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