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1-(3,5-Dimethoxyphenyl)-2-(4-oxo-1,4,5,6,7,8-hexahydro-2-quinazolinyl)guanidine
COc1cc(cc(c1)OC)NC(=Nc2[nH]c3c(c(=O)n2)CCCC3)N
InChI=1S/C17H21N5O3/c1-24-11-7-10(8-12(9-11)25-2)19-16(18)22-17-20-14-6-4-3-5-13(14)15(23)21-17/h7-9H,3-6H2,1-2H3,(H4,18,19,20,21,22,23)
UZYSHUUQCZKCDH-UHFFFAOYSA-N
CSID:2551222, http://www.chemspider.com/Chemical-Structure.2551222.html (accessed 22:19, Jul 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) = 1.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 589.51 (Adapted Stein & Brown method) Melting Pt (deg C): 254.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.37E-013 (Modified Grain method) Subcooled liquid VP: 1.38E-010 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): 225.8 log Kow used: 1.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17445 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.744E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6141 Biowin2 (Non-Linear Model) : 0.6731 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1891 (months ) Biowin4 (Primary Survey Model) : 3.3982 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0277 Biowin6 (MITI Non-Linear Model): 0.0097 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0112 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): 1.84E-008 Pa (1.38E-010 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 163 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 313.8829 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.535 Min Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.081E+004 Log Koc: 4.489 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 = 0.633 (BCF = 4.294) log Kow used: 1.73 (estimated) Volatilization from Water: Henry LC: 8.74E-016 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.241E+012 hours (5.17E+010 days) Half-Life from Model Lake : 1.354E+013 hours (5.64E+011 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 7.98e-005 0.67 1000 Water 29.4 1.44e+003 1000 Soil 70.6 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.65e+003 hr
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