- 4 of 4 defined stereocentres
(1S,2S,3R,6R)-4-(Hydroxymethyl)-6-(octylamino)-4-cyclohexene-1,2,3-triol
CCCCCCCCN[C@@H]1C=C([C@H]([C@@H]([C@H]1O)O)O)CO
InChI=1S/C15H29NO4/c1-2-3-4-5-6-7-8-16-12-9-11(10-17)13(18)15(20)14(12)19/h9,12-20H,2-8,10H2,1H3/t12-,13-,14+,15+/m1/s1
UPZUHYMBTUUPML-KBXIAJHMSA-N
CSID:7993131, http://www.chemspider.com/Chemical-Structure.7993131.html (accessed 06:15, Mar 29, 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) = 0.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.26 (Adapted Stein & Brown method) Melting Pt (deg C): 180.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-011 (Modified Grain method) Subcooled liquid VP: 5.19E-010 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): 3.142e+004 log Kow used: 0.79 (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: Aliphatic Amines Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.42E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.516E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.79 (KowWin est) Log Kaw used: -10.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.444 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5079 Biowin2 (Non-Linear Model) : 0.9983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5267 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2632 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9867 Biowin6 (MITI Non-Linear Model): 0.7164 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.4393 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): 6.92E-008 Pa (5.19E-010 mm Hg) Log Koa (Koawin est ): 11.444 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 43.4 Octanol/air (Koa) model: 0.0682 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.845 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 223.8829 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.573 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! 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 : 280.3 Log Koc: 2.448 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: 0.79 (estimated) Volatilization from Water: Henry LC: 5.42E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.831E+009 hours (7.63E+007 days) Half-Life from Model Lake : 1.998E+010 hours (8.324E+008 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 0.0261 0.411 1000 Water 35.1 208 1000 Soil 64.8 416 1000 Sediment 0.0641 1.87e+003 0 Persistence Time: 329 hr
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