Try beta.chemspider
- 2 of 2 defined stereocentres
(2S)-2-Methylpentyl (4R)-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
O=C2N[C@H](c1c(OC)ccc(OC)c1)C(=C(/N2)C)\C(=O)OC[C@@H](C)CCC
InChI=1S/C20H28N2O5/c1-6-7-12(2)11-27-19(23)17-13(3)21-20(24)22-18(17)15-10-14(25-4)8-9-16(15)26-5/h8-10,12,18H,6-7,11H2,1-5H3,(H2,21,22,24)/t12-,18+/m0/s1
DUTGLQDEOLKMSP-KPZWWZAWSA-N
CSID:5439039, http://www.chemspider.com/Chemical-Structure.5439039.html (accessed 05:54, Jun 1, 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) = 3.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.05 (Adapted Stein & Brown method) Melting Pt (deg C): 212.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.77E-010 (Modified Grain method) Subcooled liquid VP: 2.74E-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): 2.151 log Kow used: 3.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.8368 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.39E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.379E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.86 (KowWin est) Log Kaw used: -12.746 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.606 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0063 Biowin2 (Non-Linear Model) : 0.9981 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3912 (weeks-months) Biowin4 (Primary Survey Model) : 3.6878 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4409 Biowin6 (MITI Non-Linear Model): 0.2072 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6250 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): 3.65E-006 Pa (2.74E-008 mm Hg) Log Koa (Koawin est ): 16.606 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.821 Octanol/air (Koa) model: 9.91E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.967 Mackay model : 0.985 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.6494 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.481 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): 0.976 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2584 Log Koc: 3.412 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.065E-003 L/mol-sec Kb Half-Life at pH 8: 20.615 years Kb Half-Life at pH 7: 206.154 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.274 (BCF = 188) log Kow used: 3.86 (estimated) Volatilization from Water: Henry LC: 4.39E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.588E+011 hours (1.078E+010 days) Half-Life from Model Lake : 2.823E+012 hours (1.176E+011 days) Removal In Wastewater Treatment: Total removal: 24.11 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.83 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 1.48e-006 1.2 1000 Water 11.1 900 1000 Soil 87 1.8e+003 1000 Sediment 1.89 8.1e+003 0 Persistence Time: 1.87e+003 hr
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