Try beta.chemspider
- 5 of 7 defined stereocentres
(1S)-1,5-Anhydro-1-{4-chloro-3-[(4-methoxycyclohexyl)methyl]phenyl}-6-deoxy-D-glucitol
Clc1ccc(cc1CC2CCC(OC)CC2)[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O
InChI=1S/C20H29ClO5/c1-11-17(22)18(23)19(24)20(26-11)13-5-8-16(21)14(10-13)9-12-3-6-15(25-2)7-4-12/h5,8,10-12,15,17-20,22-24H,3-4,6-7,9H2,1-2H3/t11-,12?,15?,17-,18+,19-,20+/m1/s1
KYZBZDZOBJZUPU-YCCFGLIZSA-N
CSID:9799923, http://www.chemspider.com/Chemical-Structure.9799923.html (accessed 03:41, Jul 8, 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) = 2.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.05 (Adapted Stein & Brown method) Melting Pt (deg C): 215.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-013 (Modified Grain method) Subcooled liquid VP: 1.13E-011 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): 10.84 log Kow used: 2.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7407.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.952E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.98 (KowWin est) Log Kaw used: -12.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.235 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2180 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5297 (weeks-months) Biowin4 (Primary Survey Model) : 3.4274 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1732 Biowin6 (MITI Non-Linear Model): 0.0050 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4599 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): 1.51E-009 Pa (1.13E-011 mm Hg) Log Koa (Koawin est ): 15.235 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.99E+003 Octanol/air (Koa) model: 422 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 = 93.0172 E-12 cm3/molecule-sec Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.380 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 : 44.67 Log Koc: 1.650 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 = 1.594 (BCF = 39.26) log Kow used: 2.98 (estimated) Volatilization from Water: Henry LC: 1.36E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.446E+010 hours (3.519E+009 days) Half-Life from Model Lake : 9.214E+011 hours (3.839E+010 days) Removal In Wastewater Treatment: Total removal: 5.52 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.40 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 0.0104 2.76 1000 Water 13.5 900 1000 Soil 86.2 1.8e+003 1000 Sediment 0.294 8.1e+003 0 Persistence Time: 1.67e+003 hr
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