Try beta.chemspider
5-Nitro-N,N'-bis(4-propoxybenzyl)-4,6-pyrimidinediamine
CCCOc1ccc(cc1)CNc2c(c(ncn2)NCc3ccc(cc3)OCCC)[N+](=O)[O-]
InChI=1S/C24H29N5O4/c1-3-13-32-20-9-5-18(6-10-20)15-25-23-22(29(30)31)24(28-17-27-23)26-16-19-7-11-21(12-8-19)33-14-4-2/h5-12,17H,3-4,13-16H2,1-2H3,(H2,25,26,27,28)
SHQCSMGFPVJSQC-UHFFFAOYSA-N
CSID:2113314, http://www.chemspider.com/Chemical-Structure.2113314.html (accessed 00:20, Jul 6, 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) = 4.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 581.67 (Adapted Stein & Brown method) Melting Pt (deg C): 250.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.75E-013 (Modified Grain method) Subcooled liquid VP: 2.21E-010 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): 0.1941 log Kow used: 4.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.021981 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.35E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.372E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.54 (KowWin est) Log Kaw used: -14.017 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.557 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0239 Biowin2 (Non-Linear Model) : 0.0053 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6456 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0254 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5826 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5063 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): 2.95E-008 Pa (2.21E-010 mm Hg) Log Koa (Koawin est ): 18.557 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 102 Octanol/air (Koa) model: 8.85E+005 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 = 90.7119 E-12 cm3/molecule-sec Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.415 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 : 1.889E+005 Log Koc: 5.276 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 = 2.794 (BCF = 622.7) log Kow used: 4.54 (estimated) Volatilization from Water: Henry LC: 2.35E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.294E+012 hours (2.206E+011 days) Half-Life from Model Lake : 5.775E+013 hours (2.406E+012 days) Removal In Wastewater Treatment: Total removal: 58.12 percent Total biodegradation: 0.54 percent Total sludge adsorption: 57.58 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 2.52e-006 2.83 1000 Water 3.53 4.32e+003 1000 Soil 90.5 8.64e+003 1000 Sediment 5.92 3.89e+004 0 Persistence Time: 8.63e+003 hr
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