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1-(3,4-Dimethyl-2,5-dihydro-1H-pyrrol-2-yl)-2-propanyl valerate
CCCCC(=O)OC(C)CC1C(=C(CN1)C)C
InChI=1S/C14H25NO2/c1-5-6-7-14(16)17-11(3)8-13-12(4)10(2)9-15-13/h11,13,15H,5-9H2,1-4H3
WVKNDJSJSSMXDJ-UHFFFAOYSA-N
CSID:4441347, http://www.chemspider.com/Chemical-Structure.4441347.html (accessed 16:58, Apr 23, 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) = 3.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 315.42 (Adapted Stein & Brown method) Melting Pt (deg C): 94.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000181 (Modified Grain method) Subcooled liquid VP: 0.000857 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): 124.6 log Kow used: 3.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 615.86 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.64E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.575E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.92 (KowWin est) Log Kaw used: -4.827 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.747 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0700 Biowin2 (Non-Linear Model) : 0.9987 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1332 (weeks ) Biowin4 (Primary Survey Model) : 4.0437 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5579 Biowin6 (MITI Non-Linear Model): 0.3966 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4068 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): 0.114 Pa (0.000857 mm Hg) Log Koa (Koawin est ): 8.747 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.63E-005 Octanol/air (Koa) model: 0.000137 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000947 Mackay model : 0.0021 Octanol/air (Koa) model: 0.0108 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 201.5174 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.637 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 13.752 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00152 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2196 Log Koc: 3.342 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.249E-002 L/mol-sec Kb Half-Life at pH 8: 246.878 days Kb Half-Life at pH 7: 6.759 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.316 (BCF = 207.1) log Kow used: 3.92 (estimated) Volatilization from Water: Henry LC: 3.64E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2490 hours (103.8 days) Half-Life from Model Lake : 2.729E+004 hours (1137 days) Removal In Wastewater Treatment: Total removal: 26.56 percent Total biodegradation: 0.29 percent Total sludge adsorption: 26.25 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0198 0.194 1000 Water 24 360 1000 Soil 73.4 720 1000 Sediment 2.58 3.24e+003 0 Persistence Time: 471 hr
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