Try beta.chemspider
- Double-bond stereo
(5E)-5-{3,5-Dichloro-4-[(4-fluorobenzyl)oxy]benzylidene}-1-methyl-2,4,6(1H,3H,5H)-pyrimidinetrione
CN1C(=O)/C(=C/c2cc(c(c(c2)Cl)OCc3ccc(cc3)F)Cl)/C(=O)NC1=O
InChI=1S/C19H13Cl2FN2O4/c1-24-18(26)13(17(25)23-19(24)27)6-11-7-14(20)16(15(21)8-11)28-9-10-2-4-12(22)5-3-10/h2-8H,9H2,1H3,(H,23,25,27)/b13-6+
GYEBCVDGOYRISM-AWNIVKPZSA-N
CSID:1677435, http://www.chemspider.com/Chemical-Structure.1677435.html (accessed 19:10, Aug 8, 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 689.70 (Adapted Stein & Brown method) Melting Pt (deg C): 301.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.59E-016 (Modified Grain method) Subcooled liquid VP: 3.15E-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): 0.4851 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13593 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.973E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -15.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.604 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4969 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3856 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9970 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3218 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5235 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): 4.2E-011 Pa (3.15E-013 mm Hg) Log Koa (Koawin est ): 19.604 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.14E+004 Octanol/air (Koa) model: 9.86E+006 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 = 22.6606 E-12 cm3/molecule-sec Half-Life = 0.472 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.664 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 : 2.293E+004 Log Koc: 4.360 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 = 2.596 (BCF = 394.5) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 1.16E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.038E+014 hours (4.326E+012 days) Half-Life from Model Lake : 1.133E+015 hours (4.72E+013 days) Removal In Wastewater Treatment: Total removal: 44.19 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.76 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 0.000122 6.07 1000 Water 3.79 4.32e+003 1000 Soil 92.9 8.64e+003 1000 Sediment 3.36 3.89e+004 0 Persistence Time: 8.34e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight