Try beta.chemspider
- 7 of 7 defined stereocentres
(1S,3R)-3,10,12-Trihydroxy-3-methyl-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenyl 6-deoxy-alpha-L-mannopyranoside
O=C2c1cc5c(c(O)c1C(=O)c3c2cccc3O)[C@@H](O[C@@H]4O[C@H]([C@H](O)[C@@H](O)[C@H]4O)C)C[C@@](O)(C)C5
InChI=1S/C25H26O10/c1-9-18(27)22(31)23(32)24(34-9)35-14-8-25(2,33)7-10-6-12-17(20(29)15(10)14)21(30)16-11(19(12)28)4-3-5-13(16)26/h3-6,9,14,18,22-24,26-27,29,31-33H,7-8H2,1-2H3/t9-,14-,18-,22+,23+,24-,25+/m0/s1
DDBVKKCFOGHUJY-KAEPNFDUSA-N
CSID:8203940, http://www.chemspider.com/Chemical-Structure.8203940.html (accessed 07:57, Apr 25, 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) = 2.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 726.34 (Adapted Stein & Brown method) Melting Pt (deg C): 318.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.87E-022 (Modified Grain method) Subcooled liquid VP: 3.75E-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): 1.139 log Kow used: 2.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8981e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.051E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.76 (KowWin est) Log Kaw used: -21.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.987 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4134 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3675 (weeks-months) Biowin4 (Primary Survey Model) : 3.3277 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2330 Biowin6 (MITI Non-Linear Model): 0.0044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7890 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): 5E-017 Pa (3.75E-019 mm Hg) Log Koa (Koawin est ): 23.987 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6E+010 Octanol/air (Koa) model: 2.38E+011 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 = 129.1986 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.993 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 : 19.29 Log Koc: 1.285 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 = 0.583 (BCF = 3.831) log Kow used: 2.76 (estimated) Volatilization from Water: Henry LC: 1.45E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.906E+019 hours (3.711E+018 days) Half-Life from Model Lake : 9.716E+020 hours (4.048E+019 days) Removal In Wastewater Treatment: Total removal: 4.10 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.99 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 0.000686 1.99 1000 Water 14.1 900 1000 Soil 85.7 1.8e+003 1000 Sediment 0.191 8.1e+003 0 Persistence Time: 1.72e+003 hr
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