Try beta.chemspider
- Charge
- Double-bond stereo
3-[(4-{(E)-[1-(2-Methylphenyl)-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene]methyl}phenoxy)methyl]benzoate
Cc1ccccc1N2C(=O)/C(=C/c3ccc(cc3)OCc4cccc(c4)C(=O)[O-])/C(=O)NC2=O
InChI=1S/C26H20N2O6/c1-16-5-2-3-8-22(16)28-24(30)21(23(29)27-26(28)33)14-17-9-11-20(12-10-17)34-15-18-6-4-7-19(13-18)25(31)32/h2-14H,15H2,1H3,(H,31,32)(H,27,29,33)/p-1/b21-14+
RYCBWKLFBLPJPU-KGENOOAVSA-M
CSID:1698191, http://www.chemspider.com/Chemical-Structure.1698191.html (accessed 01:49, Jul 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) = 3.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 821.57 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.63E-020 (Modified Grain method) Subcooled liquid VP: 8.37E-017 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): 0.9567 log Kow used: 3.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0022443 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.43E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.023E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.69 (KowWin est) Log Kaw used: -19.414 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.104 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8937 Biowin2 (Non-Linear Model) : 0.8551 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1454 (months ) Biowin4 (Primary Survey Model) : 3.2055 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0169 Biowin6 (MITI Non-Linear Model): 0.0053 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3181 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): 1.12E-014 Pa (8.37E-017 mm Hg) Log Koa (Koawin est ): 23.104 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.69E+008 Octanol/air (Koa) model: 3.12E+010 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 = 54.7585 E-12 cm3/molecule-sec Half-Life = 0.195 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.344 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 : 3891 Log Koc: 3.590 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 = 0.500 (BCF = 3.162) log Kow used: 3.69 (estimated) Volatilization from Water: Henry LC: 9.43E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.326E+018 hours (5.527E+016 days) Half-Life from Model Lake : 1.447E+019 hours (6.029E+017 days) Removal In Wastewater Treatment: Total removal: 18.13 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.90 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 0.000152 3.45 1000 Water 8.9 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.24 1.3e+004 0 Persistence Time: 2.86e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight