Try beta.chemspider
- 1 of 1 defined stereocentres
Allyl (4S)-4-(3,4-dichlorophenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CC1=C([C@@H](NC(=O)N1C)c2ccc(c(c2)Cl)Cl)C(=O)OCC=C
InChI=1S/C16H16Cl2N2O3/c1-4-7-23-15(21)13-9(2)20(3)16(22)19-14(13)10-5-6-11(17)12(18)8-10/h4-6,8,14H,1,7H2,2-3H3,(H,19,22)/t14-/m0/s1
NACOHXPXLCDGLI-AWEZNQCLSA-N
CSID:1367922, http://www.chemspider.com/Chemical-Structure.1367922.html (accessed 00:09, May 10, 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) = 3.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.98 (Adapted Stein & Brown method) Melting Pt (deg C): 199.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.01E-009 (Modified Grain method) Subcooled liquid VP: 1.39E-007 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): 4.275 log Kow used: 3.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.7632 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.81E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.198E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.66 (KowWin est) Log Kaw used: -10.706 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.366 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3878 Biowin2 (Non-Linear Model) : 0.1206 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1412 (months ) Biowin4 (Primary Survey Model) : 3.2335 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0951 Biowin6 (MITI Non-Linear Model): 0.0105 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4035 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): 1.85E-005 Pa (1.39E-007 mm Hg) Log Koa (Koawin est ): 14.366 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.162 Octanol/air (Koa) model: 57 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.854 Mackay model : 0.928 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 62.4921 E-12 cm3/molecule-sec Half-Life = 0.171 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.054 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.593750 E-17 cm3/molecule-sec Half-Life = 0.133 Days (at 7E11 mol/cm3) Half-Life = 3.200 Hrs Fraction sorbed to airborne particulates (phi): 0.891 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6243 Log Koc: 3.795 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 = 2.122 (BCF = 132.4) log Kow used: 3.66 (estimated) Volatilization from Water: Henry LC: 4.81E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.294E+009 hours (9.559E+007 days) Half-Life from Model Lake : 2.503E+010 hours (1.043E+009 days) Removal In Wastewater Treatment: Total removal: 17.21 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.00 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 2.16e-005 1.8 1000 Water 8.94 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.15 1.3e+004 0 Persistence Time: 2.86e+003 hr
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