Try beta.chemspider
5-{[5-(2-Nitrophenyl)-2-furyl]methylene}-1,3-diphenyl-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
c1ccc(cc1)N2C(=O)C(=Cc3ccc(o3)c4ccccc4[N+](=O)[O-])C(=O)N(C2=S)c5ccccc5
InChI=1S/C27H17N3O5S/c31-25-22(17-20-15-16-24(35-20)21-13-7-8-14-23(21)30(33)34)26(32)29(19-11-5-2-6-12-19)27(36)28(25)18-9-3-1-4-10-18/h1-17H
NVNSXBXKNMWKEJ-UHFFFAOYSA-N
CSID:939958, http://www.chemspider.com/Chemical-Structure.939958.html (accessed 00:47, Apr 27, 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) = 5.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 772.96 (Adapted Stein & Brown method) Melting Pt (deg C): 340.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.67E-019 (Modified Grain method) Subcooled liquid VP: 1.79E-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): 0.003092 log Kow used: 5.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5203e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.847E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.86 (KowWin est) Log Kaw used: -11.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.231 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8831 Biowin2 (Non-Linear Model) : 0.9202 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8702 (months ) Biowin4 (Primary Survey Model) : 3.4451 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5587 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6778 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): 2.39E-013 Pa (1.79E-015 mm Hg) Log Koa (Koawin est ): 17.231 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.26E+007 Octanol/air (Koa) model: 4.18E+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 = 84.6382 E-12 cm3/molecule-sec Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.516 Hrs 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 : 5.912E+005 Log Koc: 5.772 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 = 3.811 (BCF = 6476) log Kow used: 5.86 (estimated) Volatilization from Water: Henry LC: 1.04E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.253E+010 hours (5.222E+008 days) Half-Life from Model Lake : 1.367E+011 hours (5.696E+009 days) Removal In Wastewater Treatment: Total removal: 91.45 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.69 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 0.0283 2.46 1000 Water 3.46 1.44e+003 1000 Soil 41 2.88e+003 1000 Sediment 55.5 1.3e+004 0 Persistence Time: 3.66e+003 hr
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