- 15 of 15 defined stereocentres
(1S,2S,3R,4S,6R)-4,6-Diamino-3-[(2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxycyclohexyl 4-amino-4,6-dideoxy-alpha-D-galactopyranoside
O([C@H]2[C@H](O)[C@@H](O[C@H]1O[C@H](C)[C@H](N)[C@H](O)[C@H]1O)[C@H](N)C[C@@H]2N)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3N)CN
InChI=1S/C18H37N5O9/c1-4-8(22)11(25)13(27)18(29-4)32-16-6(21)2-5(20)15(14(16)28)31-17-9(23)12(26)10(24)7(3-19)30-17/h4-18,24-28H,2-3,19-23H2,1H3/t4-,5+,6-,7-,8+,9-,10-,11+,12-,13-,14+,15-,16+,17-,18-/m1/s1
BNIKIIVFQGYHOG-NPMGKIJZSA-N
CSID:9526755, http://www.chemspider.com/Chemical-Structure.9526755.html (accessed 10:51, 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) = -7.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 692.28 (Adapted Stein & Brown method) Melting Pt (deg C): 302.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.62E-021 (Modified Grain method) Subcooled liquid VP: 5.81E-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): 1e+006 log Kow used: -7.60 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.24E-039 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.842E-027 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -7.60 (KowWin est) Log Kaw used: -37.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 29.438 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6983 Biowin2 (Non-Linear Model) : 0.0020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0534 (weeks ) Biowin4 (Primary Survey Model) : 3.9979 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5555 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.7755 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): 7.75E-016 Pa (5.81E-018 mm Hg) Log Koa (Koawin est ): 29.438 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.87E+009 Octanol/air (Koa) model: 6.73E+016 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 = 364.2441 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.143 Min 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 : 10 Log Koc: 1.000 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: -7.60 (estimated) Volatilization from Water: Henry LC: 2.24E-039 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.652E+035 hours (2.355E+034 days) Half-Life from Model Lake : 6.165E+036 hours (2.569E+035 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.86e-020 0.705 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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