Try beta.chemspider
- 9 of 9 defined stereocentres
(3S)-3,6-Diamino-N-[(2S,3R)-2-{[(1R,2S,3S,4S,5S,6R)-2-amino-3,6-dihydroxy-4-methoxy-5-(methylamino)cyclohexyl]oxy}-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]hexanamide
CN[C@H]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1OC)O)N)O[C@@H]2[C@@H](CC=C(O2)CN)NC(=O)C[C@H](CCCN)N)O
InChI=1S/C20H40N6O6/c1-25-15-17(29)18(14(24)16(28)19(15)30-2)32-20-12(6-5-11(9-22)31-20)26-13(27)8-10(23)4-3-7-21/h5,10,12,14-20,25,28-29H,3-4,6-9,21-24H2,1-2H3,(H,26,27)/t10-,12+,14-,15-,16-,17+,18+,19-,20+/m0/s1
WTENXKAJCSHCNH-QJSCRMMJSA-N
CSID:170278, http://www.chemspider.com/Chemical-Structure.170278.html (accessed 05:06, Apr 26, 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) = -6.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 677.35 (Adapted Stein & Brown method) Melting Pt (deg C): 295.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.58E-020 (Modified Grain method) Subcooled liquid VP: 9.85E-017 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: -6.56 (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 Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.60E-037 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.806E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -6.56 (KowWin est) Log Kaw used: -34.832 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 28.272 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7830 Biowin2 (Non-Linear Model) : 0.0341 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5433 (weeks-months) Biowin4 (Primary Survey Model) : 3.8347 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2844 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5755 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): 1.31E-014 Pa (9.85E-017 mm Hg) Log Koa (Koawin est ): 28.272 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.28E+008 Octanol/air (Koa) model: 4.59E+015 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 = 510.3098 E-12 cm3/molecule-sec Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.091 Min Ozone Reaction: OVERALL Ozone Rate Constant = 36.968746 E-17 cm3/molecule-sec Half-Life = 0.031 Days (at 7E11 mol/cm3) Half-Life = 44.639 Min 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: -6.56 (estimated) Volatilization from Water: Henry LC: 3.6E-037 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.49E+033 hours (1.454E+032 days) Half-Life from Model Lake : 3.808E+034 hours (1.587E+033 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 1e-019 0.3 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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