Try beta.chemspider
- Double-bond stereo
(5Z)-1-[2-(1-Cyclohexen-1-yl)ethyl]-5-{[(3-fluorophenyl)amino]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione
c1cc(cc(c1)F)N/C=C\2/C(=O)NC(=O)N(C2=O)CCC3=CCCCC3
InChI=1S/C19H20FN3O3/c20-14-7-4-8-15(11-14)21-12-16-17(24)22-19(26)23(18(16)25)10-9-13-5-2-1-3-6-13/h4-5,7-8,11-12,21H,1-3,6,9-10H2,(H,22,24,26)/b16-12-
HQKARJVZDDHEOF-VBKFSLOCSA-N
CSID:4610281, http://www.chemspider.com/Chemical-Structure.4610281.html (accessed 03:40, Apr 24, 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) = 3.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 656.48 (Adapted Stein & Brown method) Melting Pt (deg C): 285.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.11E-015 (Modified Grain method) Subcooled liquid VP: 2.41E-012 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): 6.295 log Kow used: 3.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 47.388 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.90E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.323E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.45 (KowWin est) Log Kaw used: -14.797 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.247 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4663 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8675 (months ) Biowin4 (Primary Survey Model) : 3.2372 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2684 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3986 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): 3.21E-010 Pa (2.41E-012 mm Hg) Log Koa (Koawin est ): 18.247 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.34E+003 Octanol/air (Koa) model: 4.34E+005 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 = 159.7041 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.804 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.174999 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.222 Min Reaction With Nitrate Radicals May Be Important! 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 : 5273 Log Koc: 3.722 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 = 1.958 (BCF = 90.85) log Kow used: 3.45 (estimated) Volatilization from Water: Henry LC: 3.9E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.838E+013 hours (1.183E+012 days) Half-Life from Model Lake : 3.096E+014 hours (1.29E+013 days) Removal In Wastewater Treatment: Total removal: 11.94 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.77 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 0.000143 0.456 1000 Water 9.35 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.709 1.3e+004 0 Persistence Time: 2.8e+003 hr
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