Try beta.chemspider
Ethyl 1-{6-[(3,4-difluorophenyl)amino]-5-nitro-4-pyrimidinyl}-4-piperidinecarboxylate
CCOC(=O)C1CCN(CC1)c2c(c(ncn2)Nc3ccc(c(c3)F)F)[N+](=O)[O-]
InChI=1S/C18H19F2N5O4/c1-2-29-18(26)11-5-7-24(8-6-11)17-15(25(27)28)16(21-10-22-17)23-12-3-4-13(19)14(20)9-12/h3-4,9-11H,2,5-8H2,1H3,(H,21,22,23)
LBIHNJYCPZXYPA-UHFFFAOYSA-N
CSID:12048757, http://www.chemspider.com/Chemical-Structure.12048757.html (accessed 00:55, Jun 1, 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) = 2.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.28 (Adapted Stein & Brown method) Melting Pt (deg C): 208.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.15E-010 (Modified Grain method) Subcooled liquid VP: 4.56E-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): 17.21 log Kow used: 2.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 227.23 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.59E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.604E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.58 (KowWin est) Log Kaw used: -11.508 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.088 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.6362 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0659 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0111 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3774 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4347 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): 6.08E-006 Pa (4.56E-008 mm Hg) Log Koa (Koawin est ): 14.088 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.493 Octanol/air (Koa) model: 30.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.947 Mackay model : 0.975 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 88.7837 E-12 cm3/molecule-sec Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.446 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.213E+004 Log Koc: 4.084 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 = 1.288 (BCF = 19.39) log Kow used: 2.58 (estimated) Volatilization from Water: Henry LC: 7.59E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.557E+010 hours (6.487E+008 days) Half-Life from Model Lake : 1.698E+011 hours (7.077E+009 days) Removal In Wastewater Treatment: Total removal: 3.34 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.24 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 5.73e-006 2.89 1000 Water 11 4.32e+003 1000 Soil 88.8 8.64e+003 1000 Sediment 0.117 3.89e+004 0 Persistence Time: 5.01e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight