Try beta.chemspider
- Double-bond stereo
(5Z)-1-(4-Isopropylphenyl)-5-(3-nitrobenzylidene)-2,4,6(1H,3H,5H)-pyrimidinetrione
CC(C)c1ccc(cc1)N2C(=O)/C(=C\c3cccc(c3)[N+](=O)[O-])/C(=O)NC2=O
InChI=1S/C20H17N3O5/c1-12(2)14-6-8-15(9-7-14)22-19(25)17(18(24)21-20(22)26)11-13-4-3-5-16(10-13)23(27)28/h3-12H,1-2H3,(H,21,24,26)/b17-11-
SEFNXQDXCCIXNT-BOPFTXTBSA-N
CSID:1689187, http://www.chemspider.com/Chemical-Structure.1689187.html (accessed 14:49, Apr 29, 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) = 3.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 703.22 (Adapted Stein & Brown method) Melting Pt (deg C): 307.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.36E-017 (Modified Grain method) Subcooled liquid VP: 1.37E-013 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): 3.96 log Kow used: 3.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.086112 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.82E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.180E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.07 (KowWin est) Log Kaw used: -14.555 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.625 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3166 Biowin2 (Non-Linear Model) : 0.0133 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1164 (months ) Biowin4 (Primary Survey Model) : 3.1235 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5411 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4555 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): 1.83E-011 Pa (1.37E-013 mm Hg) Log Koa (Koawin est ): 17.625 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.64E+005 Octanol/air (Koa) model: 1.04E+005 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 = 29.0906 E-12 cm3/molecule-sec Half-Life = 0.368 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.412 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 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 : 5345 Log Koc: 3.728 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 = 1.667 (BCF = 46.48) log Kow used: 3.07 (estimated) Volatilization from Water: Henry LC: 6.82E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.672E+013 hours (6.967E+011 days) Half-Life from Model Lake : 1.824E+014 hours (7.601E+012 days) Removal In Wastewater Treatment: Total removal: 6.33 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.20 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 0.00506 5.27 1000 Water 10.6 1.44e+003 1000 Soil 89.1 2.88e+003 1000 Sediment 0.313 1.3e+004 0 Persistence Time: 2.64e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight