Try beta.chemspider
- 5 of 5 defined stereocentres
(1R)-1,5-Anhydro-2,6-dideoxy-1-[(3R)-3,6,8-trihydroxy-3-methyl-1,7,12-trioxo-1,2,3,4,7,12-hexahydro-9-tetraphenyl]-D-arabino-hexitol
C[C@@H]1[C@H]([C@@H](C[C@@H](O1)c2ccc3c(c2O)C(=O)c4c(cc5c(c4C3=O)C(=O)C[C@](C5)(C)O)O)O)O
InChI=1S/C25H24O9/c1-9-21(29)14(27)6-16(34-9)11-3-4-12-18(22(11)30)24(32)19-13(26)5-10-7-25(2,33)8-15(28)17(10)20(19)23(12)31/h3-5,9,14,16,21,26-27,29-30,33H,6-8H2,1-2H3/t9-,14-,16-,21-,25-/m1/s1
RPINDSDUVXDEGE-WUZSHGJPSA-N
CSID:391908, http://www.chemspider.com/Chemical-Structure.391908.html (accessed 17:59, Apr 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) = 2.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 714.03 (Adapted Stein & Brown method) Melting Pt (deg C): 312.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.97E-022 (Modified Grain method) Subcooled liquid VP: 1.01E-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): 3.821 log Kow used: 2.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 68858 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.27E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.631E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.28 (KowWin est) Log Kaw used: -21.421 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.701 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6175 Biowin2 (Non-Linear Model) : 0.0040 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2335 (months ) Biowin4 (Primary Survey Model) : 3.2118 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2283 Biowin6 (MITI Non-Linear Model): 0.0100 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1599 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): 1.35E-016 Pa (1.01E-018 mm Hg) Log Koa (Koawin est ): 23.701 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.23E+010 Octanol/air (Koa) model: 1.23E+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 = 103.0818 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.245 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 : 192.2 Log Koc: 2.284 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 = 0.213 (BCF = 1.632) log Kow used: 2.28 (estimated) Volatilization from Water: Henry LC: 9.27E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.367E+020 hours (5.696E+018 days) Half-Life from Model Lake : 1.491E+021 hours (6.214E+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 0.000126 2.49 1000 Water 17.8 1.44e+003 1000 Soil 82.1 2.88e+003 1000 Sediment 0.104 1.3e+004 0 Persistence Time: 2.17e+003 hr
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