- 5 of 5 defined stereocentres
(1S)-3-Ethyl-5,10,12-trihydroxy-6,11-dioxo-1,2,6,11-tetrahydro-1-tetracenyl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside
CCC1=Cc2c(c(c3c(c2O)C(=O)c4cccc(c4C3=O)O)O)[C@H](C1)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N
InChI=1S/C26H27NO8/c1-3-11-7-13-19(16(8-11)35-17-9-14(27)22(29)10(2)34-17)26(33)21-20(24(13)31)23(30)12-5-4-6-15(28)18(12)25(21)32/h4-7,10,14,16-17,22,28-29,31,33H,3,8-9,27H2,1-2H3/t10-,14-,16-,17-,22+/m0/s1
KURBZXMNPPHYKQ-OLRBKWTISA-N
CSID:19988921, http://www.chemspider.com/Chemical-Structure.19988921.html (accessed 14:57, 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) = 4.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 703.23 (Adapted Stein & Brown method) Melting Pt (deg C): 307.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.05E-020 (Modified Grain method) Subcooled liquid VP: 7.38E-017 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): 0.3722 log Kow used: 4.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 432.95 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.59E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.596E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.54 (KowWin est) Log Kaw used: -21.975 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.515 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4972 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4264 (weeks-months) Biowin4 (Primary Survey Model) : 3.3809 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0657 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4521 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): 9.84E-015 Pa (7.38E-017 mm Hg) Log Koa (Koawin est ): 26.515 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.05E+008 Octanol/air (Koa) model: 8.04E+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 = 220.1730 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.583 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min 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 : 630.9 Log Koc: 2.800 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 = 1.959 (BCF = 90.95) log Kow used: 4.54 (estimated) Volatilization from Water: Henry LC: 2.59E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.96E+020 hours (2.067E+019 days) Half-Life from Model Lake : 5.411E+021 hours (2.255E+020 days) Removal In Wastewater Treatment: Total removal: 58.12 percent Total biodegradation: 0.54 percent Total sludge adsorption: 57.58 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 5.05e-007 0.245 1000 Water 9.9 900 1000 Soil 82 1.8e+003 1000 Sediment 8.13 8.1e+003 0 Persistence Time: 2e+003 hr
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