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5-Nitro-N-(1-phenylethyl)-4,6-pyrimidinediamine
CC(c1ccccc1)Nc2c(c(ncn2)N)[N+](=O)[O-]
InChI=1S/C12H13N5O2/c1-8(9-5-3-2-4-6-9)16-12-10(17(18)19)11(13)14-7-15-12/h2-8H,1H3,(H3,13,14,15,16)
CDGZNSBLGPGMDZ-UHFFFAOYSA-N
CSID:2231716, http://www.chemspider.com/Chemical-Structure.2231716.html (accessed 15:33, May 23, 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) = -1.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 576.88 (Adapted Stein & Brown method) Melting Pt (deg C): 248.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.92E-015 (Modified Grain method) Subcooled liquid VP: 7.82E-013 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): 8.759e+005 log Kow used: -1.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 46184 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.36E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.142E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.90 (KowWin est) Log Kaw used: -23.417 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.517 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2842 Biowin2 (Non-Linear Model) : 0.0628 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3761 (weeks-months) Biowin4 (Primary Survey Model) : 3.2604 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3469 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5581 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): 1.04E-010 Pa (7.82E-013 mm Hg) Log Koa (Koawin est ): 21.517 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.88E+004 Octanol/air (Koa) model: 8.07E+008 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 = 22.9672 E-12 cm3/molecule-sec Half-Life = 0.466 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.588 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 : 3906 Log Koc: 3.592 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: -1.90 (estimated) Volatilization from Water: Henry LC: 9.36E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.009E+022 hours (4.205E+020 days) Half-Life from Model Lake : 1.101E+023 hours (4.587E+021 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 2.49e-012 11.2 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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