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5-{4-[(3,5-Difluorobenzyl)amino]phenyl}-6-ethyl-2,4-pyrimidinediamine
CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)NCC3=CC(=CC(=C3)F)F
InChI=1S/C19H19F2N5/c1-2-16-17(18(22)26-19(23)25-16)12-3-5-15(6-4-12)24-10-11-7-13(20)9-14(21)8-11/h3-9,24H,2,10H2,1H3,(H4,22,23,25,26)
SRRWXMSVQYQCRX-UHFFFAOYSA-N
CSID:5290513, http://www.chemspider.com/Chemical-Structure.5290513.html (accessed 15:03, Apr 26, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.06 (Adapted Stein & Brown method) Melting Pt (deg C): 220.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.85E-011 (Modified Grain method) Subcooled liquid VP: 1.07E-008 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): 10.55 log Kow used: 3.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.49549 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 : 1.24E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.923E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.20 (KowWin est) Log Kaw used: -12.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.495 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.6882 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1202 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9682 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8369 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8741 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): 1.43E-006 Pa (1.07E-008 mm Hg) Log Koa (Koawin est ): 15.495 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.1 Octanol/air (Koa) model: 767 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 209.7875 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.612 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.402E+005 Log Koc: 5.381 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 = 1.767 (BCF = 58.5) log Kow used: 3.20 (estimated) Volatilization from Water: Henry LC: 1.24E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.901E+010 hours (3.709E+009 days) Half-Life from Model Lake : 9.71E+011 hours (4.046E+010 days) Removal In Wastewater Treatment: Total removal: 7.80 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.66 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 2.91e-006 1.22 1000 Water 5.77 4.32e+003 1000 Soil 94 8.64e+003 1000 Sediment 0.275 3.89e+004 0 Persistence Time: 7.02e+003 hr
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