Try beta.chemspider
- 3 of 3 defined stereocentres
6-Amino-1-(2-deoxy-alpha-D-erythro-pentofuranosyl)-1,5-dihydro-4H-pyrrolo[3,2-c]pyridin-4-one
c1cn(c2c1c(=O)[nH]c(c2)N)[C@@H]3C[C@@H]([C@H](O3)CO)O
InChI=1S/C12H15N3O4/c13-10-3-7-6(12(18)14-10)1-2-15(7)11-4-8(17)9(5-16)19-11/h1-3,8-9,11,16-17H,4-5H2,(H3,13,14,18)/t8-,9+,11-/m0/s1
VDSVBPDTEBRPDE-NGZCFLSTSA-N
CSID:2339995, http://www.chemspider.com/Chemical-Structure.2339995.html (accessed 17:23, 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) = -0.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.17 (Adapted Stein & Brown method) Melting Pt (deg C): 215.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.28E-013 (Modified Grain method) Subcooled liquid VP: 3.56E-011 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): 2503 log Kow used: -0.49 (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 : 8.60E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.574E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.49 (KowWin est) Log Kaw used: -18.454 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.964 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9553 Biowin2 (Non-Linear Model) : 0.8640 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8945 (weeks ) Biowin4 (Primary Survey Model) : 3.9629 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5357 Biowin6 (MITI Non-Linear Model): 0.1107 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2137 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): 4.75E-009 Pa (3.56E-011 mm Hg) Log Koa (Koawin est ): 17.964 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 632 Octanol/air (Koa) model: 2.26E+005 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 = 184.6119 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.695 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs 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 : 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: -0.49 (estimated) Volatilization from Water: Henry LC: 8.6E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.109E+017 hours (4.62E+015 days) Half-Life from Model Lake : 1.21E+018 hours (5.04E+016 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 7.18e-009 1.26 1000 Water 38.8 360 1000 Soil 61.1 720 1000 Sediment 0.0712 3.24e+003 0 Persistence Time: 580 hr
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