Try beta.chemspider
- 15 of 15 defined stereocentres
(1R,2R,3S,4R,6S)-4,6-Diamino-2-[(6-amino-6-deoxy-beta-D-glucopyranosyl)oxy]-3-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)O)O)N
InChI=1S/C18H37N5O10/c19-2-6-10(25)12(27)8(23)17(30-6)32-15-5(22)1-4(21)9(24)16(15)33-18-14(29)13(28)11(26)7(3-20)31-18/h4-18,24-29H,1-3,19-23H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13+,14-,15-,16-,17-,18+/m1/s1
BIGZEUMWPTYTHE-FWGXHCSZSA-N
CSID:9989046, http://www.chemspider.com/Chemical-Structure.9989046.html (accessed 22:23, Apr 23, 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) = -8.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 731.98 (Adapted Stein & Brown method) Melting Pt (deg C): 320.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-022 (Modified Grain method) Subcooled liquid VP: 2.38E-019 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: -8.62 (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 : 8.19E-041 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.998E-029 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -8.62 (KowWin est) Log Kaw used: -38.475 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 29.855 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8494 Biowin2 (Non-Linear Model) : 0.0049 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1780 (weeks ) Biowin4 (Primary Survey Model) : 4.1043 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7180 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 2.0138 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): 3.17E-017 Pa (2.38E-019 mm Hg) Log Koa (Koawin est ): 29.855 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.45E+010 Octanol/air (Koa) model: 1.76E+017 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 = 361.2255 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.319 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: -8.62 (estimated) Volatilization from Water: Henry LC: 8.19E-041 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.572E+037 hours (6.55E+035 days) Half-Life from Model Lake : 1.715E+038 hours (7.145E+036 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 1.87e-020 0.711 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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