Try beta.chemspider
- 3 of 3 defined stereocentres
1,2-Dideoxy-1-(5-nitro-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)-D-ribo-hexitol
O=C1N/C(=C(\C(=O)N1)[N+]([O-])=O)CC[C@H](O)[C@H](O)[C@H](O)CO
InChI=1S/C10H15N3O8/c14-3-6(16)8(17)5(15)2-1-4-7(13(20)21)9(18)12-10(19)11-4/h5-6,8,14-17H,1-3H2,(H2,11,12,18,19)/t5-,6+,8-/m0/s1
XCKXPHZFRYNOOZ-BBVRLYRLSA-N
CSID:9601577, http://www.chemspider.com/Chemical-Structure.9601577.html (accessed 01:49, May 17, 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) = -2.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 632.08 (Adapted Stein & Brown method) Melting Pt (deg C): 274.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-018 (Modified Grain method) Subcooled liquid VP: 6.99E-016 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): 1.603e+004 log Kow used: -2.16 (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: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.132E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.16 (KowWin est) Log Kaw used: -19.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.128 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2371 Biowin2 (Non-Linear Model) : 0.9587 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1645 (weeks ) Biowin4 (Primary Survey Model) : 3.9251 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4448 Biowin6 (MITI Non-Linear Model): 0.2174 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9476 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): 9.32E-014 Pa (6.99E-016 mm Hg) Log Koa (Koawin est ): 17.128 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.22E+007 Octanol/air (Koa) model: 3.3E+004 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 = 44.7105 E-12 cm3/molecule-sec Half-Life = 0.239 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.871 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.113750 E-17 cm3/molecule-sec Half-Life = 10.075 Days (at 7E11 mol/cm3) 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: -2.16 (estimated) Volatilization from Water: Henry LC: 1.26E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.118E+017 hours (3.383E+016 days) Half-Life from Model Lake : 8.856E+018 hours (3.69E+017 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 7.32e-005 5.61 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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