- Double-bond stereo
1-(1-Decanoyl-2-pyrrolidinyl)-2-propanyl (2E)-2-methyl-2-butenoate
CCCCCCCCCC(=O)N1CCCC1CC(C)OC(=O)/C(=C/C)/C
InChI=1S/C22H39NO3/c1-5-7-8-9-10-11-12-15-21(24)23-16-13-14-20(23)17-19(4)26-22(25)18(3)6-2/h6,19-20H,5,7-17H2,1-4H3/b18-6+
TXTAPNOLOCQVRJ-NGYBGAFCSA-N
CSID:4945168, http://www.chemspider.com/Chemical-Structure.4945168.html (accessed 14:56, Mar 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) = 6.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 435.97 (Adapted Stein & Brown method) Melting Pt (deg C): 161.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.38E-008 (Modified Grain method) Subcooled liquid VP: 1.09E-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): 0.01416 log Kow used: 6.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16316 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Methacrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.92E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.488E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.49 (KowWin est) Log Kaw used: -6.923 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.413 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0663 Biowin2 (Non-Linear Model) : 0.9984 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7757 (weeks ) Biowin4 (Primary Survey Model) : 4.0238 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5685 Biowin6 (MITI Non-Linear Model): 0.4394 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5220 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000145 Pa (1.09E-006 mm Hg) Log Koa (Koawin est ): 13.413 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0206 Octanol/air (Koa) model: 6.35 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.427 Mackay model : 0.623 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.3333 E-12 cm3/molecule-sec Half-Life = 0.138 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.660 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.525 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.867E+004 Log Koc: 4.896 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.013E-003 L/mol-sec Kb Half-Life at pH 8: 21.672 years Kb Half-Life at pH 7: 216.716 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.801 (BCF = 632.6) log Kow used: 6.50 (estimated) Volatilization from Water: Henry LC: 2.92E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.834E+005 hours (1.597E+004 days) Half-Life from Model Lake : 4.182E+006 hours (1.743E+005 days) Removal In Wastewater Treatment: Total removal: 93.42 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.65 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 0.0296 1.75 1000 Water 4.61 360 1000 Soil 38.8 720 1000 Sediment 56.5 3.24e+003 0 Persistence Time: 1.31e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight