- Double-bond stereo
2-Amino-5-[3-({4-[(1E)-4-chloro-3-oxo-1-buten-1-yl]phenyl}amino)propyl]-6-methyl-4(1H)-pyrimidinone
Cc1c(c(=O)nc([nH]1)N)CCCNc2ccc(cc2)/C=C/C(=O)CCl
InChI=1S/C18H21ClN4O2/c1-12-16(17(25)23-18(20)22-12)3-2-10-21-14-7-4-13(5-8-14)6-9-15(24)11-19/h4-9,21H,2-3,10-11H2,1H3,(H3,20,22,23,25)/b9-6+
VOULAGCYJDNJNZ-RMKNXTFCSA-N
CSID:4528548, http://www.chemspider.com/Chemical-Structure.4528548.html (accessed 12:18, Mar 29, 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) = 1.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 614.30 (Adapted Stein & Brown method) Melting Pt (deg C): 265.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.08E-014 (Modified Grain method) Subcooled liquid VP: 3.12E-011 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): 372.6 log Kow used: 1.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5169.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.022E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.35 (KowWin est) Log Kaw used: -19.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.682 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2374 Biowin2 (Non-Linear Model) : 0.0018 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0711 (months ) Biowin4 (Primary Survey Model) : 3.0959 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1569 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3527 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): 4.16E-009 Pa (3.12E-011 mm Hg) Log Koa (Koawin est ): 20.682 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 721 Octanol/air (Koa) model: 1.18E+008 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 = 211.6132 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 218.4532 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.607 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.588 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 8.443749 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 9.493750 E-17 cm3/molecule-sec [Trans-] Half-Life = 3.257 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.897 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 3.002E+004 Log Koc: 4.477 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 = 0.342 (BCF = 2.195) log Kow used: 1.35 (estimated) Volatilization from Water: Henry LC: 1.14E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.756E+017 hours (4.065E+016 days) Half-Life from Model Lake : 1.064E+019 hours (4.435E+017 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 5.79e-010 0.884 1000 Water 37.7 1.44e+003 1000 Soil 62.2 2.88e+003 1000 Sediment 0.0899 1.3e+004 0 Persistence Time: 1.41e+003 hr
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