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5-O-Phosphonopentofuranosylamine
C(C1C(C(C(O1)N)O)O)OP(=O)(O)O CopyCopied
InChI=1S/C5H12NO7P/c6-5-4(8)3(7)2(13-5)1-12-14(9,10)11/h2-5,7-8H,1,6H2,(H2,9,10,11) CopyCopied
SKCBPEVYGOQGJN-UHFFFAOYSA-N CopyCopied
Date of deprecation: 12:16, Apr 8, 2015 Reason for deprecation: Deprecate record: 4 undefined stereocentres
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -2.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.61 (Adapted Stein & Brown method) Melting Pt (deg C): 86.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.91E-010 (Modified Grain method) Subcooled liquid VP: 1.15E-009 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: -2.14 (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 : 1.01E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.773E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.14 (KowWin est) Log Kaw used: -21.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.244 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7624 Biowin2 (Non-Linear Model) : 0.4185 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0285 (weeks ) Biowin4 (Primary Survey Model) : 3.8096 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4867 Biowin6 (MITI Non-Linear Model): 0.0717 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2054 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): 1.53E-007 Pa (1.15E-009 mm Hg) Log Koa (Koawin est ): 19.244 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 19.6 Octanol/air (Koa) model: 4.31E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 156.3543 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.821 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 190.9 Log Koc: 2.281 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: -2.14 (estimated) Volatilization from Water: Henry LC: 1.01E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.775E+019 hours (3.656E+018 days) Half-Life from Model Lake : 9.572E+020 hours (3.989E+019 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 1.8e-013 1.64 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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