Try beta.chemspider
5-Benzyl-2,4-pyrimidinediamine
c1ccc(cc1)Cc2cnc(nc2N)N
InChI=1S/C11H12N4/c12-10-9(7-14-11(13)15-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H4,12,13,14,15)
XHPZVBGIPQQTQW-UHFFFAOYSA-N
CSID:73768, http://www.chemspider.com/Chemical-Structure.73768.html (accessed 14:20, May 21, 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) = 1.22 Log Kow (Exper. database match) = 1.58 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 378.27 (Adapted Stein & Brown method) Melting Pt (deg C): 151.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-006 (Modified Grain method) Subcooled liquid VP: 2.79E-005 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): 1952 log Kow used: 1.58 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1132.6 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 : 1.15E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.944E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.58 (exp database) Log Kaw used: -8.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.908 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3675 Biowin2 (Non-Linear Model) : 0.2188 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4339 (weeks-months) Biowin4 (Primary Survey Model) : 3.2784 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2054 Biowin6 (MITI Non-Linear Model): 0.0060 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1957 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): 0.00372 Pa (2.79E-005 mm Hg) Log Koa (Koawin est ): 9.908 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000806 Octanol/air (Koa) model: 0.00199 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0283 Mackay model : 0.0606 Octanol/air (Koa) model: 0.137 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.3131 E-12 cm3/molecule-sec Half-Life = 1.463 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.551 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0445 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 547.7 Log Koc: 2.739 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 = 0.517 (BCF = 3.285) log Kow used: 1.58 (expkow database) Volatilization from Water: Henry LC: 1.15E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.204E+006 hours (3.002E+005 days) Half-Life from Model Lake : 7.859E+007 hours (3.275E+006 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 0.00133 35.1 1000 Water 31.3 900 1000 Soil 68.6 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.22e+003 hr
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