Cyclooctyl 6-methyl-2-oxo-4-(3-phenoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CC1=C(C(NC(=O)N1)c2cccc(c2)Oc3ccccc3)C(=O)OC4CCCCCCC4
InChI=1S/C26H30N2O4/c1-18-23(25(29)32-21-14-6-3-2-4-7-15-21)24(28-26(30)27-18)19-11-10-16-22(17-19)31-20-12-8-5-9-13-20/h5,8-13,16-17,21,24H,2-4,6-7,14-15H2,1H3,(H2,27,28,30)
PTXWHJKGAJFIKJ-UHFFFAOYSA-N
CSID:2131109, http://www.chemspider.com/Chemical-Structure.2131109.html (accessed 03:45, Apr 20, 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) = 6.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 586.44 (Adapted Stein & Brown method) Melting Pt (deg C): 252.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.47E-013 (Modified Grain method) Subcooled liquid VP: 1.66E-010 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): 0.004087 log Kow used: 6.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.24232 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.13E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.652E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.63 (KowWin est) Log Kaw used: -12.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.690 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9749 Biowin2 (Non-Linear Model) : 0.9931 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3430 (weeks-months) Biowin4 (Primary Survey Model) : 3.5318 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1735 Biowin6 (MITI Non-Linear Model): 0.0335 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3019 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): 2.21E-008 Pa (1.66E-010 mm Hg) Log Koa (Koawin est ): 18.690 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 136 Octanol/air (Koa) model: 1.2E+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 = 64.3713 E-12 cm3/molecule-sec Half-Life = 0.166 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.994 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 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 : 3.07E+005 Log Koc: 5.487 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.468E-004 L/mol-sec Kb Half-Life at pH 8: 40.169 years Kb Half-Life at pH 7: 401.691 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.403 (BCF = 2.527e+004) log Kow used: 6.63 (estimated) Volatilization from Water: Henry LC: 2.13E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.73E+010 hours (2.387E+009 days) Half-Life from Model Lake : 6.251E+011 hours (2.605E+010 days) Removal In Wastewater Treatment: Total removal: 93.59 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.81 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 0.000664 1.34 1000 Water 2.05 900 1000 Soil 42.1 1.8e+003 1000 Sediment 55.9 8.1e+003 0 Persistence Time: 3.83e+003 hr
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