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5-Nitro-N-[4-(phenyldiazenyl)phenyl]-6-(4-phenyl-1-piperazinyl)-4-pyrimidinamine
c1ccc(cc1)N=Nc2ccc(cc2)Nc3c(c(ncn3)N4CCN(CC4)c5ccccc5)[N+](=O)[O-]
InChI=1S/C26H24N8O2/c35-34(36)24-25(29-20-11-13-22(14-12-20)31-30-21-7-3-1-4-8-21)27-19-28-26(24)33-17-15-32(16-18-33)23-9-5-2-6-10-23/h1-14,19H,15-18H2,(H,27,28,29)
BXWSGWDUNHXLGA-UHFFFAOYSA-N
CSID:12045000, http://www.chemspider.com/Chemical-Structure.12045000.html (accessed 23:47, Apr 24, 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) = 4.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 639.28 (Adapted Stein & Brown method) Melting Pt (deg C): 277.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-014 (Modified Grain method) Subcooled liquid VP: 6.87E-012 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): 0.03441 log Kow used: 4.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.085702 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.17E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.058E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.70 (KowWin est) Log Kaw used: -14.887 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.587 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4162 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0668 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3187 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -1.0761 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2806 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): 9.16E-010 Pa (6.87E-012 mm Hg) Log Koa (Koawin est ): 19.587 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.28E+003 Octanol/air (Koa) model: 9.48E+006 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 = 242.7361 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.529 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 : 1.32E+006 Log Koc: 6.120 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 = 1.000 (BCF = 10) log Kow used: 4.70 (estimated) Volatilization from Water: Henry LC: 3.17E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.049E+013 hours (1.687E+012 days) Half-Life from Model Lake : 4.417E+014 hours (1.84E+013 days) Removal In Wastewater Treatment: Total removal: 65.98 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.39 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 1.24e-005 1.06 1000 Water 3.35 4.32e+003 1000 Soil 88.4 8.64e+003 1000 Sediment 8.2 3.89e+004 0 Persistence Time: 8.85e+003 hr
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