- 5 of 6 defined stereocentres
3-Methyl-1,7,12-trioxo-1,2,3,4,7,12-hexahydro-8-tetraphenyl 6-deoxy-alpha-L-mannopyranoside
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)Oc2cccc3c2C(=O)c4ccc5c(c4C3=O)C(=O)CC(C5)C)O)O)O
InChI=1S/C25H24O8/c1-10-8-12-6-7-14-19(17(12)15(26)9-10)22(29)13-4-3-5-16(18(13)21(14)28)33-25-24(31)23(30)20(27)11(2)32-25/h3-7,10-11,20,23-25,27,30-31H,8-9H2,1-2H3/t10?,11-,20-,23+,24+,25-/m0/s1
MOHALZUCHLKMFC-BBXFXTPXSA-N
CSID:19983127, http://www.chemspider.com/Chemical-Structure.19983127.html (accessed 23:41, Apr 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) = 2.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 664.59 (Adapted Stein & Brown method) Melting Pt (deg C): 289.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.14E-020 (Modified Grain method) Subcooled liquid VP: 5.31E-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): 1.264 log Kow used: 2.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 81.447 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.90E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.892E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.28 (KowWin est) Log Kaw used: -20.926 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.206 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8680 Biowin2 (Non-Linear Model) : 0.1165 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4701 (weeks-months) Biowin4 (Primary Survey Model) : 3.5155 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4800 Biowin6 (MITI Non-Linear Model): 0.0212 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6619 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): 7.08E-015 Pa (5.31E-017 mm Hg) Log Koa (Koawin est ): 23.206 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.24E+008 Octanol/air (Koa) model: 3.94E+010 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 = 76.1380 E-12 cm3/molecule-sec Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.686 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 33.24 Log Koc: 1.522 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 = 0.214 (BCF = 1.638) log Kow used: 2.28 (estimated) Volatilization from Water: Henry LC: 2.9E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.294E+019 hours (1.789E+018 days) Half-Life from Model Lake : 4.685E+020 hours (1.952E+019 days) Removal In Wastewater Treatment: Total removal: 2.60 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.51 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 9.02e-006 3.37 1000 Water 18.6 900 1000 Soil 81.3 1.8e+003 1000 Sediment 0.105 8.1e+003 0 Persistence Time: 1.56e+003 hr
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