Try beta.chemspider
- 2 of 2 defined stereocentres
4-Amino-5-bromo-1-[(2R,6R)-6-(hydroxymethyl)-1,4-dioxan-2-yl]-2(1H)-pyrimidinone
c1c(c(nc(=O)n1[C@H]2COC[C@H](O2)CO)N)Br
InChI=1S/C9H12BrN3O4/c10-6-1-13(9(15)12-8(6)11)7-4-16-3-5(2-14)17-7/h1,5,7,14H,2-4H2,(H2,11,12,15)/t5-,7-/m1/s1
HRCWMZUTNXSPJT-IYSWYEEDSA-N
CSID:399141, http://www.chemspider.com/Chemical-Structure.399141.html (accessed 05:30, Jun 13, 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) = -0.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.19 (Adapted Stein & Brown method) Melting Pt (deg C): 179.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.28E-010 (Modified Grain method) Subcooled liquid VP: 2.54E-008 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): 2867 log Kow used: -0.84 (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: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.823E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.84 (KowWin est) Log Kaw used: -16.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.334 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0197 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6943 (weeks-months) Biowin4 (Primary Survey Model) : 3.5514 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1822 Biowin6 (MITI Non-Linear Model): 0.0045 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6048 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): 3.39E-006 Pa (2.54E-008 mm Hg) Log Koa (Koawin est ): 15.334 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.886 Octanol/air (Koa) model: 530 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.97 Mackay model : 0.986 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.3154 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.163 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.024500 E-17 cm3/molecule-sec Half-Life = 46.775 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.978 (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: -0.84 (estimated) Volatilization from Water: Henry LC: 1.64E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.246E+014 hours (2.603E+013 days) Half-Life from Model Lake : 6.814E+015 hours (2.839E+014 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 9.99e-010 2.32 1000 Water 46.4 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
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