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- Double-bond stereo
(5Z)-5-({2,5-Dimethyl-1-[4-(4-morpholinyl)phenyl]-1H-pyrrol-3-yl}methylene)-1-phenyl-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
Cc1cc(c(n1c2ccc(cc2)N3CCOCC3)C)/C=C\4/C(=O)NC(=S)N(C4=O)c5ccccc5
InChI=1S/C27H26N4O3S/c1-18-16-20(17-24-25(32)28-27(35)31(26(24)33)22-6-4-3-5-7-22)19(2)30(18)23-10-8-21(9-11-23)29-12-14-34-15-13-29/h3-11,16-17H,12-15H2,1-2H3,(H,28,32,35)/b24-17-
JLWSSUKYVCSRAD-ULJHMMPZSA-N
CSID:1120055, http://www.chemspider.com/Chemical-Structure.1120055.html (accessed 23:27, Jul 6, 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) = 4.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 776.02 (Adapted Stein & Brown method) Melting Pt (deg C): 341.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.69E-019 (Modified Grain method) Subcooled liquid VP: 1.48E-015 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): 0.0668 log Kow used: 4.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.019835 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.43E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.537E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.82 (KowWin est) Log Kaw used: -17.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.474 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6210 Biowin2 (Non-Linear Model) : 0.2284 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6243 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1267 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3154 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.6650 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): 1.97E-013 Pa (1.48E-015 mm Hg) Log Koa (Koawin est ): 22.474 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.52E+007 Octanol/air (Koa) model: 7.31E+009 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 = 291.2363 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.443 Min Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs 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 : 4.13E+004 Log Koc: 4.616 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 = 3.011 (BCF = 1026) log Kow used: 4.82 (estimated) Volatilization from Water: Henry LC: 5.43E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.378E+016 hours (9.91E+014 days) Half-Life from Model Lake : 2.595E+017 hours (1.081E+016 days) Removal In Wastewater Treatment: Total removal: 71.19 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.56 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 0.000144 0.826 1000 Water 3.22 4.32e+003 1000 Soil 86.4 8.64e+003 1000 Sediment 10.4 3.89e+004 0 Persistence Time: 8.95e+003 hr
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