Try beta.chemspider
- 4 of 4 defined stereocentres
(1R,11R,12S,13S)-5-Amino-11,13-dihydroxy-15-oxa-2,4,6,9-tetraazatetracyclo[10.2.1.0~2,10~.0~3,8~]pentadeca-3(8),4,9-trien-7-one
C1[C@@H]([C@H]2[C@@H](c3nc4c(=O)[nH]c(nc4n3[C@@H]1O2)N)O)O
InChI=1S/C10H11N5O4/c11-10-13-7-4(9(18)14-10)12-8-5(17)6-2(16)1-3(19-6)15(7)8/h2-3,5-6,16-17H,1H2,(H3,11,13,14,18)/t2-,3+,5-,6-/m0/s1
JYCOZDWXEDYCIX-VPXOEYFHSA-N
CSID:2300013, http://www.chemspider.com/Chemical-Structure.2300013.html (accessed 06:05, Apr 27, 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) = -2.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 603.83 (Adapted Stein & Brown method) Melting Pt (deg C): 261.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.99E-017 (Modified Grain method) Subcooled liquid VP: 2.68E-014 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: -2.23 (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 Benzyl Alcohols Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.16E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.439E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.23 (KowWin est) Log Kaw used: -22.769 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.539 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3576 Biowin2 (Non-Linear Model) : 0.0207 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7894 (weeks ) Biowin4 (Primary Survey Model) : 3.6059 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1364 Biowin6 (MITI Non-Linear Model): 0.0128 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5980 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): 3.57E-012 Pa (2.68E-014 mm Hg) Log Koa (Koawin est ): 20.539 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.4E+005 Octanol/air (Koa) model: 8.49E+007 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 = 93.8846 E-12 cm3/molecule-sec Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.367 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 : 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: -2.23 (estimated) Volatilization from Water: Henry LC: 4.16E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.292E+021 hours (9.55E+019 days) Half-Life from Model Lake : 2.5E+022 hours (1.042E+021 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 5.84e-010 2.73 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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