Try beta.chemspider
3-Amino-1,5-anhydro-3,6-dideoxy-2-O-(3-ethyl-3,5,10,12-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenyl)hexitol
CCC1(Cc2c(c(c3c(c2O)C(=O)c4cccc(c4C3=O)O)O)C(C1)OC5COC(C(C5N)O)C)O
InChI=1S/C26H29NO9/c1-3-26(34)7-12-17(14(8-26)36-15-9-35-10(2)21(29)20(15)27)25(33)19-18(23(12)31)22(30)11-5-4-6-13(28)16(11)24(19)32/h4-6,10,14-15,20-21,28-29,31,33-34H,3,7-9,27H2,1-2H3
YYIRGLZXKFVGTG-UHFFFAOYSA-N
CSID:112846, http://www.chemspider.com/Chemical-Structure.112846.html (accessed 17:28, May 19, 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) = 3.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 727.50 (Adapted Stein & Brown method) Melting Pt (deg C): 318.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.94E-022 (Modified Grain method) Subcooled liquid VP: 2.03E-018 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): 5.607 log Kow used: 3.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27471 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 : 3.87E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.165E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.03 (KowWin est) Log Kaw used: -23.801 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.831 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3594 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0996 (months ) Biowin4 (Primary Survey Model) : 3.1330 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0179 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8346 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): 2.71E-016 Pa (2.03E-018 mm Hg) Log Koa (Koawin est ): 26.831 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.11E+010 Octanol/air (Koa) model: 1.66E+014 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 = 164.2564 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.781 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 : 29.39 Log Koc: 1.468 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 = 0.793 (BCF = 6.206) log Kow used: 3.03 (estimated) Volatilization from Water: Henry LC: 3.87E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.381E+022 hours (1.409E+021 days) Half-Life from Model Lake : 3.689E+023 hours (1.537E+022 days) Removal In Wastewater Treatment: Total removal: 5.95 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.83 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 2.2e-007 1.56 1000 Water 10.6 1.44e+003 1000 Soil 89.1 2.88e+003 1000 Sediment 0.284 1.3e+004 0 Persistence Time: 2.69e+003 hr
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