Try beta.chemspider
Methyl {2-[N'-(4-isopropylphenyl)carbamimidamido]-6-oxo-1,6-dihydro-4-pyrimidinyl}acetate
CC(C)c1ccc(cc1)NC(=N)Nc2[nH]c(cc(=O)n2)CC(=O)OC
InChI=1S/C17H21N5O3/c1-10(2)11-4-6-12(7-5-11)19-16(18)22-17-20-13(8-14(23)21-17)9-15(24)25-3/h4-8,10H,9H2,1-3H3,(H4,18,19,20,21,22,23)
VXXLOSYSEPGXHI-UHFFFAOYSA-N
CSID:2220688, http://www.chemspider.com/Chemical-Structure.2220688.html (accessed 22:20, 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) = 1.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 579.18 (Adapted Stein & Brown method) Melting Pt (deg C): 249.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.29E-013 (Modified Grain method) Subcooled liquid VP: 2.57E-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): 709.5 log Kow used: 1.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 36484 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.65E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.916E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.15 (KowWin est) Log Kaw used: -19.171 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.321 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5792 Biowin2 (Non-Linear Model) : 0.7073 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3707 (weeks-months) Biowin4 (Primary Survey Model) : 3.4044 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0434 Biowin6 (MITI Non-Linear Model): 0.0073 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0192 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): 3.43E-008 Pa (2.57E-010 mm Hg) Log Koa (Koawin est ): 20.321 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 87.5 Octanol/air (Koa) model: 5.14E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 156.3641 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.821 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 2.243E+004 Log Koc: 4.351 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.083E-001 L/mol-sec Kb Half-Life at pH 8: 38.520 days Kb Half-Life at pH 7: 1.055 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.184 (BCF = 1.529) log Kow used: 1.15 (estimated) Volatilization from Water: Henry LC: 1.65E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.575E+017 hours (2.74E+016 days) Half-Life from Model Lake : 7.173E+018 hours (2.989E+017 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 1.21e-010 1.54 1000 Water 38.8 900 1000 Soil 61.2 1.8e+003 1000 Sediment 0.0849 8.1e+003 0 Persistence Time: 1.09e+003 hr
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