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1-(4-Chlorophenyl)-3-(4,5-dimethyl-6-oxo-1,6-dihydro-2-pyrimidinyl)guanidine
Cc1c(nc([nH]c1=O)NC(=N)Nc2ccc(cc2)Cl)C
InChI=1S/C13H14ClN5O/c1-7-8(2)16-13(18-11(7)20)19-12(15)17-10-5-3-9(14)4-6-10/h3-6H,1-2H3,(H4,15,16,17,18,19,20)
MRPZSGIWGHKYFH-UHFFFAOYSA-N
CSID:12903369, http://www.chemspider.com/Chemical-Structure.12903369.html (accessed 17:17, Jul 6, 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) = 3.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 564.51 (Adapted Stein & Brown method) Melting Pt (deg C): 242.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.7E-012 (Modified Grain method) Subcooled liquid VP: 6.16E-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): 19.06 log Kow used: 3.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42826 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.14E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.438E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.35 (KowWin est) Log Kaw used: -16.771 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.121 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4026 Biowin2 (Non-Linear Model) : 0.0859 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1587 (months ) Biowin4 (Primary Survey Model) : 3.3585 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1470 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9527 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): 8.21E-008 Pa (6.16E-010 mm Hg) Log Koa (Koawin est ): 20.121 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 36.5 Octanol/air (Koa) model: 3.24E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.3269 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.230 Hrs 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3668 Log Koc: 3.564 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 = 1.876 (BCF = 75.16) log Kow used: 3.35 (estimated) Volatilization from Water: Henry LC: 4.14E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.416E+015 hours (1.006E+014 days) Half-Life from Model Lake : 2.635E+016 hours (1.098E+015 days) Removal In Wastewater Treatment: Total removal: 10.04 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.88 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 4.73e-009 1.48 1000 Water 9.51 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.561 1.3e+004 0 Persistence Time: 2.8e+003 hr
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