- 5 of 5 defined stereocentres
1-Hydroxy-10-methoxy-8-methyl-6-oxo-6H-dibenzo[c,h]chromen-12-yl 6-deoxy-alpha-L-mannopyranoside
Cc1cc2c(c3cc(c4c(c3oc2=O)cccc4O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)c(c1)OC
InChI=1S/C25H24O9/c1-10-7-14-18(16(8-10)31-3)13-9-17(33-25-22(29)21(28)20(27)11(2)32-25)19-12(5-4-6-15(19)26)23(13)34-24(14)30/h4-9,11,20-22,25-29H,1-3H3/t11-,20-,21+,22+,25-/m0/s1
FBBYGEDAGNDLMC-XNDKCNAWSA-N
CSID:116228, http://www.chemspider.com/Chemical-Structure.116228.html (accessed 13:13, 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) = 1.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 717.73 (Adapted Stein & Brown method) Melting Pt (deg C): 314.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.22E-022 (Modified Grain method) Subcooled liquid VP: 7.52E-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): 30.44 log Kow used: 1.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 967.86 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.73E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.545E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.22 (KowWin est) Log Kaw used: -21.150 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.370 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2618 Biowin2 (Non-Linear Model) : 0.9982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6407 (weeks-months) Biowin4 (Primary Survey Model) : 3.9048 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7556 Biowin6 (MITI Non-Linear Model): 0.1097 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6795 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): 1E-016 Pa (7.52E-019 mm Hg) Log Koa (Koawin est ): 22.370 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.99E+010 Octanol/air (Koa) model: 5.75E+009 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 = 272.7044 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.240 Min 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 : 219.8 Log Koc: 2.342 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 = 0.240 (BCF = 1.739) log Kow used: 1.22 (estimated) Volatilization from Water: Henry LC: 1.73E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.325E+019 hours (3.052E+018 days) Half-Life from Model Lake : 7.991E+020 hours (3.33E+019 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 0.000623 0.941 1000 Water 37.8 900 1000 Soil 62.1 1.8e+003 1000 Sediment 0.0846 8.1e+003 0 Persistence Time: 1.1e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight