Try beta.chemspider
- Double-bond stereo
(2E)-2-Buten-1-yl 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
C/C=C/COC(=O)C1=C(NC(=O)NC1c2cc(c(c(c2)OC)OC)OC)C
InChI=1S/C19H24N2O6/c1-6-7-8-27-18(22)15-11(2)20-19(23)21-16(15)12-9-13(24-3)17(26-5)14(10-12)25-4/h6-7,9-10,16H,8H2,1-5H3,(H2,20,21,23)/b7-6+
SIBQPOOOSACODI-VOTSOKGWSA-N
CSID:4449672, http://www.chemspider.com/Chemical-Structure.4449672.html (accessed 02:11, May 3, 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) = 2.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.06 (Adapted Stein & Brown method) Melting Pt (deg C): 217.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-010 (Modified Grain method) Subcooled liquid VP: 1.44E-008 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): 70.52 log Kow used: 2.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 50.354 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.849E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.09 (KowWin est) Log Kaw used: -14.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.368 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2467 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6315 (weeks-months) Biowin4 (Primary Survey Model) : 4.0341 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5923 Biowin6 (MITI Non-Linear Model): 0.3015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5476 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): 1.92E-006 Pa (1.44E-008 mm Hg) Log Koa (Koawin est ): 16.368 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.56 Octanol/air (Koa) model: 5.73E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 293.7092 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 301.3092 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 26.220 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 25.559 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 26.650000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 33.650002 E-17 cm3/molecule-sec [Trans-] Half-Life = 61.923 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 49.041 Min (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2764 Log Koc: 3.441 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.607E-003 L/mol-sec Kb Half-Life at pH 8: 3.917 years Kb Half-Life at pH 7: 39.173 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.908 (BCF = 8.085) log Kow used: 2.09 (estimated) Volatilization from Water: Henry LC: 1.29E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.806E+012 hours (3.669E+011 days) Half-Life from Model Lake : 9.606E+013 hours (4.003E+012 days) Removal In Wastewater Treatment: Total removal: 2.34 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.24 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 1.08e-007 0.473 1000 Water 21.5 900 1000 Soil 78.4 1.8e+003 1000 Sediment 0.0925 8.1e+003 0 Persistence Time: 1.47e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight