N,N-Dimethyl-7H-purin-6-amine
CN(C)c1c2c(nc[nH]2)ncn1
InChI=1S/C7H9N5/c1-12(2)7-5-6(9-3-8-5)10-4-11-7/h3-4H,1-2H3,(H,8,9,10,11)
BVIAOQMSVZHOJM-UHFFFAOYSA-N
CSID:3022, http://www.chemspider.com/Chemical-Structure.3022.html (accessed 15:21, Apr 19, 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) = 0.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 379.01 (Adapted Stein & Brown method) Melting Pt (deg C): 143.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.67E-006 (Modified Grain method) Subcooled liquid VP: 2.68E-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): 3.205e+004 log Kow used: 0.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.16E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.119E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.37 (KowWin est) Log Kaw used: -9.889 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.259 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4646 Biowin2 (Non-Linear Model) : 0.1778 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5838 (weeks-months) Biowin4 (Primary Survey Model) : 3.3243 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1591 Biowin6 (MITI Non-Linear Model): 0.0603 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5888 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): 0.00357 Pa (2.68E-005 mm Hg) Log Koa (Koawin est ): 10.259 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00084 Octanol/air (Koa) model: 0.00446 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0294 Mackay model : 0.0629 Octanol/air (Koa) model: 0.263 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.5296 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.634 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0462 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 33.31 Log Koc: 1.523 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: 0.37 (estimated) Volatilization from Water: Henry LC: 3.16E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.367E+008 hours (9.862E+006 days) Half-Life from Model Lake : 2.582E+009 hours (1.076E+008 days) Removal In Wastewater Treatment: Total removal: 1.86 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 4.49e-005 1.27 1000 Water 44.9 900 1000 Soil 55 1.8e+003 1000 Sediment 0.0882 8.1e+003 0 Persistence Time: 993 hr
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