Try beta.chemspider
- 4 of 6 defined stereocentres
(4aS,5aS,6R,12aS)-7-Amino-8-chloro-6,10,12a-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@@]3(O)C(=O)C2C(=O)c1c(c(N)c(Cl)cc1O)[C@@](O)(C)[C@H]2C[C@H]3CC(=O)C4C(=O)N
InChI=1S/C20H19ClN2O8/c1-19(30)6-2-5-3-8(24)12(18(23)29)17(28)20(5,31)16(27)10(6)15(26)11-9(25)4-7(21)14(22)13(11)19/h4-6,10,12,25,30-31H,2-3,22H2,1H3,(H2,23,29)/t5-,6-,10?,12?,19+,20-/m0/s1
ZSBBCJDWEQMORN-JXZOGUDCSA-N
CSID:8485970, http://www.chemspider.com/Chemical-Structure.8485970.html (accessed 04:51, Jun 1, 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) = -0.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 728.81 (Adapted Stein & Brown method) Melting Pt (deg C): 319.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-022 (Modified Grain method) Subcooled liquid VP: 3.07E-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): 206.4 log Kow used: -0.53 (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 Vinyl/Allyl Halides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.254E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.53 (KowWin est) Log Kaw used: -26.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.846 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6037 Biowin2 (Non-Linear Model) : 0.0037 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6457 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0791 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3951 Biowin6 (MITI Non-Linear Model): 0.0045 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9077 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): 4.09E-017 Pa (3.07E-019 mm Hg) Log Koa (Koawin est ): 25.846 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.33E+010 Octanol/air (Koa) model: 1.72E+013 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 = 197.5022 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.650 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.290830 E-17 cm3/molecule-sec Half-Life = 3.940 Days (at 7E11 mol/cm3) Half-Life = 94.571 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 : 36.03 Log Koc: 1.557 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: -0.53 (estimated) Volatilization from Water: Henry LC: 1.03E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.207E+025 hours (5.029E+023 days) Half-Life from Model Lake : 1.317E+026 hours (5.486E+024 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 6.9e-009 1.28 1000 Water 53.7 4.32e+003 1000 Soil 46.2 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.51e+003 hr
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