Try beta.chemspider
- 9 of 9 defined stereocentres
1,6-Dichloro-1,6-dideoxy-beta-D-fructofuranosyl 4,6-dichloro-4,6-dideoxy-alpha-D-galactopyranoside
Cl[C@H]2[C@H](O[C@H](O[C@@]1(O[C@@H]([C@@H](O)[C@@H]1O)CCl)CCl)[C@H](O)[C@H]2O)CCl
InChI=1S/C12H18Cl4O7/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,17-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1
XKSVHODTAIJZNZ-QBMZZYIRSA-N
CSID:8246022, http://www.chemspider.com/Chemical-Structure.8246022.html (accessed 19:17, May 21, 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) = 0.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 539.51 (Adapted Stein & Brown method) Melting Pt (deg C): 231.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.76E-015 (Modified Grain method) Subcooled liquid VP: 9.47E-013 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): 595.1 log Kow used: 0.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.85E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.299E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.72 (KowWin est) Log Kaw used: -15.803 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.523 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4872 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9887 (months ) Biowin4 (Primary Survey Model) : 3.1801 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4430 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5961 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): 1.26E-010 Pa (9.47E-013 mm Hg) Log Koa (Koawin est ): 16.523 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.38E+004 Octanol/air (Koa) model: 8.18E+003 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 = 46.8218 E-12 cm3/molecule-sec Half-Life = 0.228 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.741 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 = 0.500 (BCF = 3.162) log Kow used: 0.72 (estimated) Volatilization from Water: Henry LC: 3.85E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.102E+014 hours (1.293E+013 days) Half-Life from Model Lake : 3.384E+015 hours (1.41E+014 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 6.1e-005 5.48 1000 Water 46 1.44e+003 1000 Soil 53.9 2.88e+003 1000 Sediment 0.094 1.3e+004 0 Persistence Time: 1.23e+003 hr
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