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1-(4-Methyl-2-quinazolinyl)-2-(1-naphthylmethyl)guanidine
Cc1c2ccccc2nc(n1)N/C(=N/Cc3cccc4c3cccc4)/N
InChI=1S/C21H19N5/c1-14-17-10-4-5-12-19(17)25-21(24-14)26-20(22)23-13-16-9-6-8-15-7-2-3-11-18(15)16/h2-12H,13H2,1H3,(H3,22,23,24,25,26)
QQNHCRQFXIRNQG-UHFFFAOYSA-N
CSID:4341394, http://www.chemspider.com/Chemical-Structure.4341394.html (accessed 07:09, Jun 18, 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) = 3.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.21 (Adapted Stein & Brown method) Melting Pt (deg C): 223.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.94E-011 (Modified Grain method) Subcooled liquid VP: 6.66E-009 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): 0.3506 log Kow used: 3.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 36.68 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.62E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.330E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.73 (KowWin est) Log Kaw used: -11.724 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.454 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4059 Biowin2 (Non-Linear Model) : 0.0403 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2349 (months ) Biowin4 (Primary Survey Model) : 3.1782 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3851 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8706 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): 8.88E-007 Pa (6.66E-009 mm Hg) Log Koa (Koawin est ): 15.454 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.38 Octanol/air (Koa) model: 698 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.1628 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.321 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.461E+006 Log Koc: 6.165 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 = 2.175 (BCF = 149.7) log Kow used: 3.73 (estimated) Volatilization from Water: Henry LC: 4.62E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.342E+010 hours (9.757E+008 days) Half-Life from Model Lake : 2.554E+011 hours (1.064E+010 days) Removal In Wastewater Treatment: Total removal: 19.41 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.17 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 4.33e-005 2.64 1000 Water 8.84 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.36 1.3e+004 0 Persistence Time: 2.87e+003 hr
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