- 4 of 4 defined stereocentres
4-(4-Chlorobenzoyl)phenyl beta-D-xylopyranoside
c1cc(ccc1C(=O)c2ccc(cc2)Cl)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O
InChI=1S/C18H17ClO6/c19-12-5-1-10(2-6-12)15(21)11-3-7-13(8-4-11)25-18-17(23)16(22)14(20)9-24-18/h1-8,14,16-18,20,22-23H,9H2/t14-,16+,17-,18+/m1/s1
BDDAFNWGEHXIAC-SPUZQDLCSA-N
CSID:2328298, http://www.chemspider.com/Chemical-Structure.2328298.html (accessed 06:41, 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) = 1.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.60 (Adapted Stein & Brown method) Melting Pt (deg C): 223.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.62E-014 (Modified Grain method) Subcooled liquid VP: 3.46E-012 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): 403.6 log Kow used: 1.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42459 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.33E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.116E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.28 (KowWin est) Log Kaw used: -15.587 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.867 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6590 Biowin2 (Non-Linear Model) : 0.0782 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5771 (weeks-months) Biowin4 (Primary Survey Model) : 3.5896 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5662 Biowin6 (MITI Non-Linear Model): 0.0770 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3647 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): 4.61E-010 Pa (3.46E-012 mm Hg) Log Koa (Koawin est ): 16.867 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.5E+003 Octanol/air (Koa) model: 1.81E+004 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 = 67.8323 E-12 cm3/molecule-sec Half-Life = 0.158 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.892 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 : 10 Log Koc: 1.000 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 = -0.551 (BCF = 0.2809) log Kow used: 1.28 (estimated) Volatilization from Water: Henry LC: 6.33E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.767E+014 hours (7.361E+012 days) Half-Life from Model Lake : 1.927E+015 hours (8.03E+013 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 2.91e-005 3.78 1000 Water 36.8 900 1000 Soil 63.1 1.8e+003 1000 Sediment 0.0841 8.1e+003 0 Persistence Time: 1.12e+003 hr
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