Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
(4R)-3-Butyl-4-hydroxy-4,5,5-trimethyl-2-oxo-1-imidazolidinolate
CCCCN1C(=O)N(C([C@@]1(C)O)(C)C)[O-]
InChI=1S/C10H19N2O3/c1-5-6-7-11-8(13)12(15)9(2,3)10(11,4)14/h14H,5-7H2,1-4H3/q-1/t10-/m1/s1
LRWBQYVQGAIXGW-SNVBAGLBSA-N
CSID:1291764, http://www.chemspider.com/Chemical-Structure.1291764.html (accessed 03:09, Jul 3, 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) = 2.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 362.55 (Adapted Stein & Brown method) Melting Pt (deg C): 128.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.69E-008 (Modified Grain method) Subcooled liquid VP: 1.06E-006 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): 704.4 log Kow used: 2.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21484 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.915E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.00 (KowWin est) Log Kaw used: -10.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.384 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3851 Biowin2 (Non-Linear Model) : 0.1591 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5953 (weeks-months) Biowin4 (Primary Survey Model) : 3.4979 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3538 Biowin6 (MITI Non-Linear Model): 0.1745 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3904 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): 0.000141 Pa (1.06E-006 mm Hg) Log Koa (Koawin est ): 12.384 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0212 Octanol/air (Koa) model: 0.594 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.434 Mackay model : 0.629 Octanol/air (Koa) model: 0.979 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.4307 E-12 cm3/molecule-sec Half-Life = 1.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.305 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.532 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 25.47 Log Koc: 1.406 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 = 0.841 (BCF = 6.928) log Kow used: 2.00 (estimated) Volatilization from Water: Henry LC: 1.01E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.525E+008 hours (3.552E+007 days) Half-Life from Model Lake : 9.3E+009 hours (3.875E+008 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.15 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 1.82e-005 24.6 1000 Water 23 900 1000 Soil 76.9 1.8e+003 1000 Sediment 0.0889 8.1e+003 0 Persistence Time: 1.42e+003 hr
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