Try beta.chemspider
- 5 of 5 defined stereocentres
(4S,4aR,5S,5aR,12aS)-4-(Dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenecarboxamide
CN(C)[C@H]1[C@@H]2[C@H]([C@@H]3C(=C)c4cccc(c4C(=O)C3=C([C@@]2(C(=O)C(=C1O)C(=O)N)O)O)O)O
InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,14-15,17,25,27-29,32H,1H2,2-3H3,(H2,23,31)/t10-,14-,15+,17+,22+/m1/s1
MHIGBKBJSQVXNH-IWVLMIASSA-N
CSID:10468596, http://www.chemspider.com/Chemical-Structure.10468596.html (accessed 09:31, May 13, 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) = -1.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 753.98 (Adapted Stein & Brown method) Melting Pt (deg C): 331.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.36E-023 (Modified Grain method) Subcooled liquid VP: 4E-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): 4592 log Kow used: -1.37 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 7550 mg/L (21 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2334e+005 mg/L Wat Sol (Exper. database match) = 7550.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Vinyl/Allyl Ketones Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.93E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.724E-027 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.37 (KowWin est) Log Kaw used: -22.103 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.733 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9635 Biowin2 (Non-Linear Model) : 0.2364 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1917 (months ) Biowin4 (Primary Survey Model) : 3.3570 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3761 Biowin6 (MITI Non-Linear Model): 0.0091 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8803 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): 5.33E-018 Pa (4E-020 mm Hg) Log Koa (Koawin est ): 20.733 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.63E+011 Octanol/air (Koa) model: 1.33E+008 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 = 270.6394 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.455 Min Ozone Reaction: OVERALL Ozone Rate Constant = 15.924999 E-17 cm3/molecule-sec Half-Life = 0.072 Days (at 7E11 mol/cm3) Half-Life = 1.727 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 : 64.63 Log Koc: 1.810 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: -1.37 (estimated) Volatilization from Water: Henry LC: 1.93E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.381E+020 hours (2.659E+019 days) Half-Life from Model Lake : 6.961E+021 hours (2.9E+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 0.00135 0.612 1000 Water 49.7 1.44e+003 1000 Soil 50.2 2.88e+003 1000 Sediment 0.0966 1.3e+004 0 Persistence Time: 1.15e+003 hr
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