Try beta.chemspider
3-(2-Deoxypentofuranosyl)-6-{[(heptyloxy)carbonyl]amino}-3,4-dihydro-1,3,5-triazin-2(1H)-one
O=C1N(C/N=C(/NC(=O)OCCCCCCC)N1)C2OC(C(O)C2)CO
InChI=1S/C16H28N4O6/c1-2-3-4-5-6-7-25-16(24)19-14-17-10-20(15(23)18-14)13-8-11(22)12(9-21)26-13/h11-13,21-22H,2-10H2,1H3,(H2,17,18,19,23,24)
SZWIAFVYPPMZML-UHFFFAOYSA-N
CSID:9581019, http://www.chemspider.com/Chemical-Structure.9581019.html (accessed 05:19, May 3, 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) = 2.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 629.31 (Adapted Stein & Brown method) Melting Pt (deg C): 273.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.22E-018 (Modified Grain method) Subcooled liquid VP: 3.88E-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): 39.67 log Kow used: 2.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9569e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.00E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.919E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.41 (KowWin est) Log Kaw used: -18.543 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.953 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7283 Biowin2 (Non-Linear Model) : 0.3497 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9391 (weeks ) Biowin4 (Primary Survey Model) : 4.0223 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3076 Biowin6 (MITI Non-Linear Model): 0.0576 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5073 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): 5.17E-013 Pa (3.88E-015 mm Hg) Log Koa (Koawin est ): 20.953 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.8E+006 Octanol/air (Koa) model: 2.2E+008 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 = 82.4445 E-12 cm3/molecule-sec Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.557 Hrs Ozone Reaction: No Ozone Reaction Estimation 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]: Total Kb for pH > 8 at 25 deg C : 4.928E-006 L/mol-sec Kb Half-Life at pH 8: 4456.481 years Kb Half-Life at pH 7: 4.456E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.155 (BCF = 14.29) log Kow used: 2.41 (estimated) Volatilization from Water: Henry LC: 7E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.614E+017 hours (6.725E+015 days) Half-Life from Model Lake : 1.761E+018 hours (7.337E+016 days) Removal In Wastewater Treatment: Total removal: 2.86 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.76 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 5.62e-005 3.11 1000 Water 19.2 360 1000 Soil 80.7 720 1000 Sediment 0.116 3.24e+003 0 Persistence Time: 747 hr
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