Try beta.chemspider
- Double-bond stereo
(5Z)-1-(4-Isopropylphenyl)-5-({[2-(1-piperazinyl)ethyl]amino}methylene)-2,4,6(1H,3H,5H)-pyrimidinetrione
CC(C)c1ccc(cc1)N2C(=O)/C(=C\NCCN3CCNCC3)/C(=NC2=O)O
InChI=1S/C20H27N5O3/c1-14(2)15-3-5-16(6-4-15)25-19(27)17(18(26)23-20(25)28)13-22-9-12-24-10-7-21-8-11-24/h3-6,13-14,21-22H,7-12H2,1-2H3,(H,23,26,28)/b17-13-
JLELGKPCWKZNQF-LGMDPLHJSA-N
CSID:21339040, http://www.chemspider.com/Chemical-Structure.21339040.html (accessed 00:55, Apr 26, 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) = -0.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 622.04 (Adapted Stein & Brown method) Melting Pt (deg C): 269.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.05E-017 (Modified Grain method) Subcooled liquid VP: 2.95E-014 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): 871.5 log Kow used: -0.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2003e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.85E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.521E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.79 (KowWin est) Log Kaw used: -19.934 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.144 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7211 Biowin2 (Non-Linear Model) : 0.1311 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0666 (months ) Biowin4 (Primary Survey Model) : 3.0216 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2450 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0080 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): 3.93E-012 Pa (2.95E-014 mm Hg) Log Koa (Koawin est ): 19.144 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.63E+005 Octanol/air (Koa) model: 3.42E+006 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 = 291.7094 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.400 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 6431 Log Koc: 3.808 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 = 0.500 (BCF = 3.162) log Kow used: -0.79 (estimated) Volatilization from Water: Henry LC: 2.85E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.033E+018 hours (1.681E+017 days) Half-Life from Model Lake : 4.4E+019 hours (1.833E+018 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.88e-007 0.875 1000 Water 49.4 1.44e+003 1000 Soil 50.5 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight