Try beta.chemspider
5-(4-Biphenylylhydrazono)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
c1ccc(cc1)c2ccc(cc2)NN=C3C(=O)NC(=S)NC3=O
InChI=1S/C16H12N4O2S/c21-14-13(15(22)18-16(23)17-14)20-19-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,19H,(H2,17,18,21,22,23)
RYHIUCFOHVBNKU-UHFFFAOYSA-N
CSID:4538630, http://www.chemspider.com/Chemical-Structure.4538630.html (accessed 23:07, Jun 15, 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) = 2.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 657.73 (Adapted Stein & Brown method) Melting Pt (deg C): 286.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.83E-015 (Modified Grain method) Subcooled liquid VP: 2.23E-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): 42.56 log Kow used: 2.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.7375 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.25E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.838E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.71 (KowWin est) Log Kaw used: -11.422 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.132 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1415 Biowin2 (Non-Linear Model) : 0.9963 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3960 (weeks-months) Biowin4 (Primary Survey Model) : 3.7955 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0744 Biowin6 (MITI Non-Linear Model): 0.0182 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9404 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): 2.97E-010 Pa (2.23E-012 mm Hg) Log Koa (Koawin est ): 14.132 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.01E+004 Octanol/air (Koa) model: 33.3 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 = 44.8621 E-12 cm3/molecule-sec Half-Life = 0.238 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.861 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1102 Log Koc: 3.042 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 = 1.389 (BCF = 24.48) log Kow used: 2.71 (estimated) Volatilization from Water: Henry LC: 9.25E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.14E+010 hours (4.75E+008 days) Half-Life from Model Lake : 1.244E+011 hours (5.182E+009 days) Removal In Wastewater Treatment: Total removal: 3.86 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.75 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 0.142 5.72 1000 Water 18.1 900 1000 Soil 81.6 1.8e+003 1000 Sediment 0.222 8.1e+003 0 Persistence Time: 1.22e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight