Try beta.chemspider
- 5 of 5 defined stereocentres
(1R,2S,3R,4R,6R)-4-{[5-Chloro-2-(4-cyclopropylbenzyl)-3-thienyl]oxy}-6-(hydroxymethyl)-1,2,3-cyclohexanetriol
Clc2sc(c(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)C1)c2)Cc3ccc(cc3)C4CC4
InChI=1S/C21H25ClO5S/c22-18-9-15(27-16-8-14(10-23)19(24)21(26)20(16)25)17(28-18)7-11-1-3-12(4-2-11)13-5-6-13/h1-4,9,13-14,16,19-21,23-26H,5-8,10H2/t14-,16-,19-,20+,21+/m1/s1
AMJUNNWHQFFRJI-PZUZUOETSA-N
CSID:9872263, http://www.chemspider.com/Chemical-Structure.9872263.html (accessed 01:56, Apr 27, 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) = 3.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 591.00 (Adapted Stein & Brown method) Melting Pt (deg C): 255.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.44E-017 (Modified Grain method) Subcooled liquid VP: 1.76E-014 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): 1.355 log Kow used: 3.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 126.36 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.23E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.245E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.75 (KowWin est) Log Kaw used: -11.762 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.512 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2390 Biowin2 (Non-Linear Model) : 0.9444 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4856 (weeks-months) Biowin4 (Primary Survey Model) : 3.5272 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4404 Biowin6 (MITI Non-Linear Model): 0.0326 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3258 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): 2.35E-012 Pa (1.76E-014 mm Hg) Log Koa (Koawin est ): 15.512 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.28E+006 Octanol/air (Koa) model: 798 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 = 155.2819 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.827 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 : 1.25E+004 Log Koc: 4.097 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 = 1.534 (BCF = 34.21) log Kow used: 3.75 (estimated) Volatilization from Water: Henry LC: 4.23E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.853E+010 hours (1.189E+009 days) Half-Life from Model Lake : 3.113E+011 hours (1.297E+010 days) Removal In Wastewater Treatment: Total removal: 20.08 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.84 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 0.0645 1.65 1000 Water 17 900 1000 Soil 80.8 1.8e+003 1000 Sediment 2.22 8.1e+003 0 Persistence Time: 1.12e+003 hr
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