Try beta.chemspider
6-[3-(Dimethylamino)propyl]-2,4,7-pteridinetriamine
CN(C)CCCc1c(nc2c(n1)c(nc(n2)N)N)N
InChI=1S/C11H18N8/c1-19(2)5-3-4-6-8(12)16-10-7(15-6)9(13)17-11(14)18-10/h3-5H2,1-2H3,(H6,12,13,14,16,17,18)
SLFPLEMMLNOZRF-UHFFFAOYSA-N
CSID:116939, http://www.chemspider.com/Chemical-Structure.116939.html (accessed 06:04, Apr 30, 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) = -0.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 476.16 (Adapted Stein & Brown method) Melting Pt (deg C): 201.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-009 (Modified Grain method) Subcooled liquid VP: 1.09E-007 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): 1.582e+004 log Kow used: -0.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22614 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Anilines (amino-meta) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.33E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.273E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.23 (KowWin est) Log Kaw used: -18.021 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.791 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2292 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8850 (months ) Biowin4 (Primary Survey Model) : 2.7876 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5822 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3012 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): 1.45E-005 Pa (1.09E-007 mm Hg) Log Koa (Koawin est ): 17.791 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.206 Octanol/air (Koa) model: 1.52E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.882 Mackay model : 0.943 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 281.7755 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.331 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.912 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1230 Log Koc: 3.090 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: -0.23 (estimated) Volatilization from Water: Henry LC: 2.33E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.07E+016 hours (1.696E+015 days) Half-Life from Model Lake : 4.44E+017 hours (1.85E+016 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 3.18e-012 0.911 1000 Water 49.1 1.44e+003 1000 Soil 50.8 2.88e+003 1000 Sediment 0.0959 1.3e+004 0 Persistence Time: 1.18e+003 hr
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