4-(4-Benzyl-1-piperazinyl)-5-nitro-6-[4-(2-pyridinyl)-1-piperazinyl]pyrimidine
c1ccc(cc1)CN2CCN(CC2)c3c(c(ncn3)N4CCN(CC4)c5ccccn5)[N+](=O)[O-]
InChI=1S/C24H28N8O2/c33-32(34)22-23(30-12-10-28(11-13-30)18-20-6-2-1-3-7-20)26-19-27-24(22)31-16-14-29(15-17-31)21-8-4-5-9-25-21/h1-9,19H,10-18H2
RWSCOTJWMQEIIB-UHFFFAOYSA-N
CSID:3095712, http://www.chemspider.com/Chemical-Structure.3095712.html (accessed 00:14, Apr 19, 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) = 0.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 761.73 (Adapted Stein & Brown method) Melting Pt (deg C): 334.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.8E-022 (Modified Grain method) Subcooled liquid VP: 9.16E-019 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): 6127 log Kow used: 0.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 457.38 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-032 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.775E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.38 (KowWin est) Log Kaw used: -30.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 30.543 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3197 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.9678 (recalcitrant) Biowin4 (Primary Survey Model) : 2.0160 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8588 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.9635 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): 1.22E-016 Pa (9.16E-019 mm Hg) Log Koa (Koawin est ): 30.543 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.46E+010 Octanol/air (Koa) model: 8.57E+017 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 = 192.9454 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.665 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 : 4.326E+006 Log Koc: 6.636 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: 0.38 (estimated) Volatilization from Water: Henry LC: 1.68E-032 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.487E+028 hours (3.12E+027 days) Half-Life from Model Lake : 8.168E+029 hours (3.403E+028 days) Removal In Wastewater Treatment: Total removal: 1.86 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 4.08e-013 1.33 1000 Water 52.1 4.32e+003 1000 Soil 47.8 8.64e+003 1000 Sediment 0.105 3.89e+004 0 Persistence Time: 1.55e+003 hr
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