Try beta.chemspider
- 1 of 1 defined stereocentres
Cyclooctyl (4R)-6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CC1=C([C@H](NC(=O)N1)c2ccccc2)C(=O)OC3CCCCCCC3
InChI=1S/C20H26N2O3/c1-14-17(19(23)25-16-12-8-3-2-4-9-13-16)18(22-20(24)21-14)15-10-6-5-7-11-15/h5-7,10-11,16,18H,2-4,8-9,12-13H2,1H3,(H2,21,22,24)/t18-/m1/s1
DCESZAMJZGJXJO-GOSISDBHSA-N
CSID:630822, http://www.chemspider.com/Chemical-Structure.630822.html (accessed 05:42, Jun 5, 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) = 4.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 490.24 (Adapted Stein & Brown method) Melting Pt (deg C): 208.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.55E-010 (Modified Grain method) Subcooled liquid VP: 4.84E-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): 0.86 log Kow used: 4.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.336 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.74E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.908E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.57 (KowWin est) Log Kaw used: -10.400 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.970 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8868 Biowin2 (Non-Linear Model) : 0.9824 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6046 (weeks-months) Biowin4 (Primary Survey Model) : 3.5875 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2194 Biowin6 (MITI Non-Linear Model): 0.0755 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0982 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): 6.45E-006 Pa (4.84E-008 mm Hg) Log Koa (Koawin est ): 14.970 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.465 Octanol/air (Koa) model: 229 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.944 Mackay model : 0.974 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.4033 E-12 cm3/molecule-sec Half-Life = 0.204 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.449 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): 0.959 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.978E+004 Log Koc: 4.296 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 = 2.819 (BCF = 659.5) log Kow used: 4.57 (estimated) Volatilization from Water: Henry LC: 9.74E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.112E+009 hours (4.635E+007 days) Half-Life from Model Lake : 1.213E+010 hours (5.056E+008 days) Removal In Wastewater Treatment: Total removal: 59.66 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.11 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 0.000172 1.43 1000 Water 9.83 900 1000 Soil 81.5 1.8e+003 1000 Sediment 8.64 8.1e+003 0 Persistence Time: 2.01e+003 hr
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