Try beta.chemspider
- 3 of 3 defined stereocentres
2-Amino-6-{[(1R,4R,5S)-4,5-dihydroxy-3-(hydroxymethyl)-2-cyclopenten-1-yl]amino}-5-nitro-4(1H)-pyrimidinone
O=[N+]([O-])\C1=C(\N\C(=N/C1=O)N)N[C@@H]2/C=C(/CO)[C@@H](O)[C@H]2O
InChI=1S/C10H13N5O6/c11-10-13-8(5(15(20)21)9(19)14-10)12-4-1-3(2-16)6(17)7(4)18/h1,4,6-7,16-18H,2H2,(H4,11,12,13,14,19)/t4-,6-,7+/m1/s1
SNHDAISAMSUVHR-QXRNQMCJSA-N
CSID:8510352, http://www.chemspider.com/Chemical-Structure.8510352.html (accessed 17:08, 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) = -4.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 626.07 (Adapted Stein & Brown method) Melting Pt (deg C): 271.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.18E-018 (Modified Grain method) Subcooled liquid VP: 1.12E-015 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: -4.00 (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 Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.583E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.00 (KowWin est) Log Kaw used: -22.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.363 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2351 Biowin2 (Non-Linear Model) : 0.9617 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0422 (weeks ) Biowin4 (Primary Survey Model) : 3.8476 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4315 Biowin6 (MITI Non-Linear Model): 0.0350 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.4825 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): 1.49E-013 Pa (1.12E-015 mm Hg) Log Koa (Koawin est ): 18.363 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.01E+007 Octanol/air (Koa) model: 5.66E+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 = 266.6132 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.885 Min Ozone Reaction: OVERALL Ozone Rate Constant = 43.017502 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.362 Min 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 : 24.54 Log Koc: 1.390 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: -4.00 (estimated) Volatilization from Water: Henry LC: 1.06E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.555E+020 hours (3.981E+019 days) Half-Life from Model Lake : 1.042E+022 hours (4.343E+020 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 3.76e-008 0.384 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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