Try beta.chemspider
- 6 of 6 defined stereocentres
(1S)-1,5-Anhydro-1-benzyl-4,6-O-(4-chlorobenzylidene)-2,3-di-O-ethyl-D-glucitol
Clc1ccc(cc1)[C@H]3O[C@H]2[C@H](OCC)[C@@H](OCC)[C@@H](O[C@@H]2CO3)Cc4ccccc4
InChI=1S/C24H29ClO5/c1-3-26-21-19(14-16-8-6-5-7-9-16)29-20-15-28-24(17-10-12-18(25)13-11-17)30-22(20)23(21)27-4-2/h5-13,19-24H,3-4,14-15H2,1-2H3/t19-,20+,21-,22+,23+,24+/m0/s1
QHONIQLAJKTYLG-KRQQGRSYSA-N
CSID:9480026, http://www.chemspider.com/Chemical-Structure.9480026.html (accessed 07:34, 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) = 3.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.66 (Adapted Stein & Brown method) Melting Pt (deg C): 201.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.18E-010 (Modified Grain method) Subcooled liquid VP: 4.46E-008 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): 1.929 log Kow used: 3.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.237 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.25E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.825E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.51 (KowWin est) Log Kaw used: -11.668 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.178 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.1950 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9396 (months ) Biowin4 (Primary Survey Model) : 2.9454 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3722 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6118 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): 5.95E-006 Pa (4.46E-008 mm Hg) Log Koa (Koawin est ): 15.178 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.504 Octanol/air (Koa) model: 370 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.948 Mackay model : 0.976 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.6178 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.038 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 129.7 Log Koc: 2.113 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 = 2.001 (BCF = 100.2) log Kow used: 3.51 (estimated) Volatilization from Water: Henry LC: 5.25E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.32E+010 hours (9.669E+008 days) Half-Life from Model Lake : 2.531E+011 hours (1.055E+010 days) Removal In Wastewater Treatment: Total removal: 13.26 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.08 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 6.94e-006 2.08 1000 Water 9.18 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.811 1.3e+004 0 Persistence Time: 2.83e+003 hr
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