Try beta.chemspider
5-(3,4-Dichlorophenyl)-6-[(3-methyl-4-nitrophenoxy)methyl]-2,4-pyrimidinediamine
Cc1cc(ccc1[N+](=O)[O-])OCc2c(c(nc(n2)N)N)c3ccc(c(c3)Cl)Cl
InChI=1S/C18H15Cl2N5O3/c1-9-6-11(3-5-15(9)25(26)27)28-8-14-16(17(21)24-18(22)23-14)10-2-4-12(19)13(20)7-10/h2-7H,8H2,1H3,(H4,21,22,23,24)
WEDPZHMFZWFEPC-UHFFFAOYSA-N
CSID:372461, http://www.chemspider.com/Chemical-Structure.372461.html (accessed 08:52, Jun 5, 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) = 4.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 593.23 (Adapted Stein & Brown method) Melting Pt (deg C): 256.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.33E-013 (Modified Grain method) Subcooled liquid VP: 1.11E-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): 0.2566 log Kow used: 4.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.07013 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Anilines (amino-meta) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.176E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.17 (KowWin est) Log Kaw used: -13.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.505 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4033 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2848 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5942 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7985 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5118 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): 1.48E-008 Pa (1.11E-010 mm Hg) Log Koa (Koawin est ): 17.505 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 203 Octanol/air (Koa) model: 7.85E+004 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 = 205.8334 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.624 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 : 4.524E+004 Log Koc: 4.656 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 = 2.511 (BCF = 324) log Kow used: 4.17 (estimated) Volatilization from Water: Henry LC: 1.13E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.062E+012 hours (4.426E+010 days) Half-Life from Model Lake : 1.159E+013 hours (4.828E+011 days) Removal In Wastewater Treatment: Total removal: 38.38 percent Total biodegradation: 0.39 percent Total sludge adsorption: 37.99 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 2.61e-005 1.25 1000 Water 3.89 4.32e+003 1000 Soil 93.5 8.64e+003 1000 Sediment 2.6 3.89e+004 0 Persistence Time: 8.24e+003 hr
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