Try beta.chemspider
- Double-bond stereo
(5E)-1-Phenyl-5-({[2-(1-piperazinyl)ethyl]amino}methylene)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
c1ccc(cc1)N2C(=O)/C(=C/NCCN3CCNCC3)/C(=O)NC2=S
InChI=1S/C17H21N5O2S/c23-15-14(12-19-8-11-21-9-6-18-7-10-21)16(24)22(17(25)20-15)13-4-2-1-3-5-13/h1-5,12,18-19H,6-11H2,(H,20,23,25)/b14-12+
YPMGCLPFHIRJRX-WYMLVPIESA-N
CSID:4608193, http://www.chemspider.com/Chemical-Structure.4608193.html (accessed 00:46, Apr 25, 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) = -0.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 647.27 (Adapted Stein & Brown method) Melting Pt (deg C): 281.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.18E-015 (Modified Grain method) Subcooled liquid VP: 4.23E-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): 537.3 log Kow used: -0.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 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 : 6.13E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.440E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.36 (KowWin est) Log Kaw used: -17.601 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.241 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2272 Biowin2 (Non-Linear Model) : 0.9938 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1125 (months ) Biowin4 (Primary Survey Model) : 3.5434 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1028 Biowin6 (MITI Non-Linear Model): 0.0063 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7805 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): 5.64E-010 Pa (4.23E-012 mm Hg) Log Koa (Koawin est ): 17.241 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.32E+003 Octanol/air (Koa) model: 4.28E+004 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 = 280.4078 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.464 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 : 527.9 Log Koc: 2.723 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: -0.36 (estimated) Volatilization from Water: Henry LC: 6.13E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.811E+016 hours (7.545E+014 days) Half-Life from Model Lake : 1.975E+017 hours (8.231E+015 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 3.02e-007 0.91 1000 Water 49.2 1.44e+003 1000 Soil 50.7 2.88e+003 1000 Sediment 0.096 1.3e+004 0 Persistence Time: 1.18e+003 hr
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