Try beta.chemspider
5-[4-(Benzyloxy)benzyl]-2,4-pyrimidinediamine
c1ccc(cc1)COc2ccc(cc2)Cc3cnc(nc3N)N
InChI=1S/C18H18N4O/c19-17-15(11-21-18(20)22-17)10-13-6-8-16(9-7-13)23-12-14-4-2-1-3-5-14/h1-9,11H,10,12H2,(H4,19,20,21,22)
NTVMHTFWSNGDLC-UHFFFAOYSA-N
CSID:407381, http://www.chemspider.com/Chemical-Structure.407381.html (accessed 22:37, Jun 3, 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) = 3.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.08 (Adapted Stein & Brown method) Melting Pt (deg C): 206.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.44E-010 (Modified Grain method) Subcooled liquid VP: 6.16E-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): 30.5 log Kow used: 3.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9948 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 : 5.50E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.833E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.01 (KowWin est) Log Kaw used: -10.648 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.658 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4489 Biowin2 (Non-Linear Model) : 0.3702 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1413 (months ) Biowin4 (Primary Survey Model) : 3.2024 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3487 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4068 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): 8.21E-006 Pa (6.16E-008 mm Hg) Log Koa (Koawin est ): 13.658 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.365 Octanol/air (Koa) model: 11.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.93 Mackay model : 0.967 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.2092 E-12 cm3/molecule-sec Half-Life = 0.273 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.274 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.568E+004 Log Koc: 4.195 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 = 1.615 (BCF = 41.22) log Kow used: 3.01 (estimated) Volatilization from Water: Henry LC: 5.5E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.863E+009 hours (7.764E+007 days) Half-Life from Model Lake : 2.033E+010 hours (8.469E+008 days) Removal In Wastewater Treatment: Total removal: 5.78 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.65 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 5.75e-005 6.55 1000 Water 10.7 1.44e+003 1000 Soil 89.1 2.88e+003 1000 Sediment 0.273 1.3e+004 0 Persistence Time: 2.68e+003 hr
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