Try beta.chemspider
- 4 of 4 defined stereocentres
(1R)-1,5-Anhydro-1-(7-chloro-1-hydroxy-5,8-dimethoxy-2-naphthyl)-2-deoxy-3,4,6-tri-O-methyl-D-arabino-hexitol
Clc2cc(OC)c1ccc(c(O)c1c2OC)[C@@H]3O[C@H](COC)[C@@H](OC)[C@H](OC)C3
InChI=1S/C21H27ClO7/c1-24-10-17-21(28-5)16(26-3)9-15(29-17)12-7-6-11-14(25-2)8-13(22)20(27-4)18(11)19(12)23/h6-8,15-17,21,23H,9-10H2,1-5H3/t15-,16-,17-,21+/m1/s1
YAZUCGPTHCTSPY-LHUKNYEISA-N
CSID:9525754, http://www.chemspider.com/Chemical-Structure.9525754.html (accessed 18:48, Jul 6, 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) = 2.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 508.64 (Adapted Stein & Brown method) Melting Pt (deg C): 216.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.87E-011 (Modified Grain method) Subcooled liquid VP: 2.06E-009 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): 53.79 log Kow used: 2.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1473.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.07E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.953E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.54 (KowWin est) Log Kaw used: -16.683 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.223 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6479 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9546 (months ) Biowin4 (Primary Survey Model) : 3.2215 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0323 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7852 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): 2.75E-007 Pa (2.06E-009 mm Hg) Log Koa (Koawin est ): 19.223 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.9 Octanol/air (Koa) model: 4.1E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 280.9756 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.408 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 52.8 Log Koc: 1.723 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 = 1.255 (BCF = 17.97) log Kow used: 2.54 (estimated) Volatilization from Water: Henry LC: 5.07E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.386E+015 hours (9.942E+013 days) Half-Life from Model Lake : 2.603E+016 hours (1.085E+015 days) Removal In Wastewater Treatment: Total removal: 3.21 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.11 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 1.77e-009 0.914 1000 Water 14.2 1.44e+003 1000 Soil 85.7 2.88e+003 1000 Sediment 0.131 1.3e+004 0 Persistence Time: 2.4e+003 hr
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