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2-[(5,6-Dimethylfuro[2,3-d]pyrimidin-4-yl)amino]-N,N-dimethylethanaminium
n1c(c2c(nc1)oc(c2C)C)NCC[NH+](C)C
InChI=1S/C12H18N4O/c1-8-9(2)17-12-10(8)11(14-7-15-12)13-5-6-16(3)4/h7H,5-6H2,1-4H3,(H,13,14,15)/p+1
YJRFVQHOTRVJSL-UHFFFAOYSA-O
CSID:5957698, http://www.chemspider.com/Chemical-Structure.5957698.html (accessed 05:45, Jun 1, 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) = 1.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 350.70 (Adapted Stein & Brown method) Melting Pt (deg C): 134.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-005 (Modified Grain method) Subcooled liquid VP: 0.000127 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): 6771 log Kow used: 1.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.6984e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.77E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.644E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.92 (KowWin est) Log Kaw used: -11.140 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.060 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3063 Biowin2 (Non-Linear Model) : 0.0358 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1419 (months ) Biowin4 (Primary Survey Model) : 2.9763 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0366 Biowin6 (MITI Non-Linear Model): 0.0093 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4627 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): 0.0169 Pa (0.000127 mm Hg) Log Koa (Koawin est ): 13.060 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000177 Octanol/air (Koa) model: 2.82 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00636 Mackay model : 0.014 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 290.1696 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.540 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0102 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2914 Log Koc: 3.464 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 = 0.776 (BCF = 5.975) log Kow used: 1.92 (estimated) Volatilization from Water: Henry LC: 1.77E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.063E+009 hours (2.11E+008 days) Half-Life from Model Lake : 5.524E+010 hours (2.301E+009 days) Removal In Wastewater Treatment: Total removal: 2.18 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 1.34e-006 0.885 1000 Water 24.9 1.44e+003 1000 Soil 75 2.88e+003 1000 Sediment 0.0899 1.3e+004 0 Persistence Time: 1.82e+003 hr
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