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4-Chloro-6-(1-piperidinyl)pyrimidine
c1c(ncnc1Cl)N2CCCCC2
InChI=1S/C9H12ClN3/c10-8-6-9(12-7-11-8)13-4-2-1-3-5-13/h6-7H,1-5H2
MJONHQHUVJXBRU-UHFFFAOYSA-N
CSID:519720, http://www.chemspider.com/Chemical-Structure.519720.html (accessed 17:37, May 21, 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) = 2.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 288.15 (Adapted Stein & Brown method) Melting Pt (deg C): 94.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000779 (Modified Grain method) Subcooled liquid VP: 0.00365 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): 691.3 log Kow used: 2.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20318 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.24E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.931E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.12 (KowWin est) Log Kaw used: -4.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.158 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2658 Biowin2 (Non-Linear Model) : 0.0174 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3009 (weeks-months) Biowin4 (Primary Survey Model) : 3.1092 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1605 Biowin6 (MITI Non-Linear Model): 0.0564 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4320 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): 0.487 Pa (0.00365 mm Hg) Log Koa (Koawin est ): 6.158 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.16E-006 Octanol/air (Koa) model: 3.53E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000223 Mackay model : 0.000493 Octanol/air (Koa) model: 2.83E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.7682 E-12 cm3/molecule-sec Half-Life = 0.283 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.398 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000358 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 103.5 Log Koc: 2.015 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 = 0.935 (BCF = 8.607) log Kow used: 2.12 (estimated) Volatilization from Water: Henry LC: 2.24E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 368.9 hours (15.37 days) Half-Life from Model Lake : 4142 hours (172.6 days) Removal In Wastewater Treatment: Total removal: 2.50 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.27 percent Total to Air: 0.13 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.384 6.8 1000 Water 28.8 900 1000 Soil 70.7 1.8e+003 1000 Sediment 0.129 8.1e+003 0 Persistence Time: 825 hr
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