Try beta.chemspider
- 5 of 7 defined stereocentres
(4R,4aS,5aR,6S,12aS)-9-Amino-8-chloro-4,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydro-2-tetracenecarboxamide
O=C4[C@H](O)[C@H]3[C@](O)(C(=O)C2C(=O)c1c(cc(Cl)c(N)c1O)[C@@H](C)[C@H]2C3)C(=O)C4C(=O)N
InChI=1S/C20H19ClN2O8/c1-4-5-2-7-13(24)16(27)11(19(23)30)18(29)20(7,31)17(28)10(5)14(25)9-6(4)3-8(21)12(22)15(9)26/h3-5,7,10-11,13,24,26,31H,2,22H2,1H3,(H2,23,30)/t4-,5+,7-,10?,11?,13+,20-/m0/s1
ZVEWTQBISMGSDH-GKIRDOSBSA-N
CSID:8225022, http://www.chemspider.com/Chemical-Structure.8225022.html (accessed 17:08, May 16, 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) = 2.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 739.35 (Adapted Stein & Brown method) Melting Pt (deg C): 324.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.35E-022 (Modified Grain method) Subcooled liquid VP: 8.05E-019 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): 25.69 log Kow used: 2.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 88502 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.736E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.06 (KowWin est) Log Kaw used: -23.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.403 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4995 Biowin2 (Non-Linear Model) : 0.0038 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6466 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9873 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1908 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2793 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): 1.07E-016 Pa (8.05E-019 mm Hg) Log Koa (Koawin est ): 25.403 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.8E+010 Octanol/air (Koa) model: 6.21E+012 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 = 145.6209 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.881 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 13.53 Log Koc: 1.131 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 = 0.045 (BCF = 1.11) log Kow used: 2.06 (estimated) Volatilization from Water: Henry LC: 1.11E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.12E+022 hours (4.666E+020 days) Half-Life from Model Lake : 1.222E+023 hours (5.091E+021 days) Removal In Wastewater Treatment: Total removal: 2.30 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.21 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 1.4e-006 1.76 1000 Water 21.7 4.32e+003 1000 Soil 78.2 8.64e+003 1000 Sediment 0.0952 3.89e+004 0 Persistence Time: 3.18e+003 hr
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