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- 1 of 1 defined stereocentres
(2S)-1-(4,6-Dimethyl-2-pyrimidinyl)-2-pyrrolidinecarboxylate
[O-]C(=O)[C@H]2N(c1nc(cc(n1)C)C)CCC2
InChI=1S/C11H15N3O2/c1-7-6-8(2)13-11(12-7)14-5-3-4-9(14)10(15)16/h6,9H,3-5H2,1-2H3,(H,15,16)/p-1/t9-/m0/s1
QYEOBTIRZQUURJ-VIFPVBQESA-M
CSID:5681916, http://www.chemspider.com/Chemical-Structure.5681916.html (accessed 03:41, Jun 28, 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) = 2.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 367.09 (Adapted Stein & Brown method) Melting Pt (deg C): 150.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.73E-006 (Modified Grain method) Subcooled liquid VP: 5.17E-005 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): 1303 log Kow used: 2.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24656 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.31E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.100E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.12 (KowWin est) Log Kaw used: -6.025 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.145 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6190 Biowin2 (Non-Linear Model) : 0.3638 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6703 (weeks-months) Biowin4 (Primary Survey Model) : 3.4890 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3130 Biowin6 (MITI Non-Linear Model): 0.0952 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2116 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): 0.00689 Pa (5.17E-005 mm Hg) Log Koa (Koawin est ): 8.145 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000435 Octanol/air (Koa) model: 3.43E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0155 Mackay model : 0.0336 Octanol/air (Koa) model: 0.00273 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 137.9074 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.931 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0246 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.12 (estimated) Volatilization from Water: Henry LC: 2.31E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.77E+004 hours (1571 days) Half-Life from Model Lake : 4.114E+005 hours (1.714E+004 days) Removal In Wastewater Treatment: Total removal: 2.37 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.27 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 0.0706 1.86 1000 Water 26.1 900 1000 Soil 73.7 1.8e+003 1000 Sediment 0.117 8.1e+003 0 Persistence Time: 985 hr
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