- 10 of 10 defined stereocentres
5-Cyclohexylpentyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
C1CCC(CC1)CCCCCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
InChI=1S/C23H42O11/c24-11-14-16(26)17(27)19(29)23(32-14)34-21-15(12-25)33-22(20(30)18(21)28)31-10-6-2-5-9-13-7-3-1-4-8-13/h13-30H,1-12H2/t14-,15-,16-,17+,18-,19-,20-,21-,22-,23-/m1/s1
RVTGFZGNOSKUDA-ZNGNCRBCSA-N
CSID:4484329, http://www.chemspider.com/Chemical-Structure.4484329.html (accessed 23:32, 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) = -0.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 696.82 (Adapted Stein & Brown method) Melting Pt (deg C): 304.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.02E-021 (Modified Grain method) Subcooled liquid VP: 4.04E-018 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): 800.6 log Kow used: -0.02 (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 : 1.07E-021 atm-m3/mole Group Method: 5.73E-042 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.455E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.02 (KowWin est) Log Kaw used: -19.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.339 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2338 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1913 (weeks ) Biowin4 (Primary Survey Model) : 4.0014 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9560 Biowin6 (MITI Non-Linear Model): 0.0842 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7522 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.39E-016 Pa (4.04E-018 mm Hg) Log Koa (Koawin est ): 19.339 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.57E+009 Octanol/air (Koa) model: 5.36E+006 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 = 157.5058 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.815 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 : 16.98 Log Koc: 1.230 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: -0.02 (estimated) Volatilization from Water: Henry LC: 1.07E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.217E+018 hours (5.07E+016 days) Half-Life from Model Lake : 1.328E+019 hours (5.531E+017 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.012 1.63 1000 Water 39 360 1000 Soil 61 720 1000 Sediment 0.0719 3.24e+003 0 Persistence Time: 562 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight