Try beta.chemspider
Ethyl 1-{6-[(1,3-benzodioxol-5-ylmethyl)amino]-5-nitro-4-pyrimidinyl}-4-piperidinecarboxylate
CCOC(=O)C1CCN(CC1)c2c(c(ncn2)NCc3ccc4c(c3)OCO4)[N+](=O)[O-]
InChI=1S/C20H23N5O6/c1-2-29-20(26)14-5-7-24(8-6-14)19-17(25(27)28)18(22-11-23-19)21-10-13-3-4-15-16(9-13)31-12-30-15/h3-4,9,11,14H,2,5-8,10,12H2,1H3,(H,21,22,23)
KLLWWSNLDYSKIH-UHFFFAOYSA-N
CSID:2941675, http://www.chemspider.com/Chemical-Structure.2941675.html (accessed 05:46, May 22, 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) = 1.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.22 (Adapted Stein & Brown method) Melting Pt (deg C): 236.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.6E-012 (Modified Grain method) Subcooled liquid VP: 1.44E-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): 53.08 log Kow used: 1.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1776.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.34E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.090E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.85 (KowWin est) Log Kaw used: -12.865 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.715 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7215 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8137 (months ) Biowin4 (Primary Survey Model) : 2.9329 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4118 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9775 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): 1.92E-007 Pa (1.44E-009 mm Hg) Log Koa (Koawin est ): 14.715 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 15.6 Octanol/air (Koa) model: 127 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 309.2814 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.900 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.639999 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.853 Hrs 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 : 67.87 Log Koc: 1.832 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.747E-003 L/mol-sec Kb Half-Life at pH 8: 12.575 years Kb Half-Life at pH 7: 125.745 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.722 (BCF = 5.278) log Kow used: 1.85 (estimated) Volatilization from Water: Henry LC: 3.34E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.633E+011 hours (1.514E+010 days) Half-Life from Model Lake : 3.963E+012 hours (1.651E+011 days) Removal In Wastewater Treatment: Total removal: 2.13 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 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 2.51e-005 0.643 1000 Water 26.5 1.44e+003 1000 Soil 73.4 2.88e+003 1000 Sediment 0.089 1.3e+004 0 Persistence Time: 1.75e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight