Try beta.chemspider
3-(2-Methyl-1-piperidinyl)propyl 3,4-dichlorobenzoate
CC1CCCCN1CCCOC(=O)c2ccc(c(c2)Cl)Cl
InChI=1S/C16H21Cl2NO2/c1-12-5-2-3-8-19(12)9-4-10-21-16(20)13-6-7-14(17)15(18)11-13/h6-7,11-12H,2-5,8-10H2,1H3
BZGLBXYQOMFXAU-UHFFFAOYSA-N
CSID:17934, http://www.chemspider.com/Chemical-Structure.17934.html (accessed 10:26, May 19, 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) = 5.08 Log Kow (Exper. database match) = 4.31 Exper. Ref: Tomlin,C (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 384.82 (Adapted Stein & Brown method) Melting Pt (deg C): 140.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.94E-005 (Modified Grain method) MP (exp database): < 25 deg C BP (exp database): 156.5 @ 20 mm Hg deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 17.29 log Kow used: 4.31 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 20 mg/L ( deg C) Exper. Ref: USDA PESTICIDE PROP DATABASE Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.11 mg/L Wat Sol (Exper. database match) = 20.00 Exper. Ref: USDA PESTICIDE PROP DATABASE ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.28E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.876E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.31 (exp database) Log Kaw used: -6.031 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.341 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1944 Biowin2 (Non-Linear Model) : 0.0207 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9416 (months ) Biowin4 (Primary Survey Model) : 2.9815 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2655 Biowin6 (MITI Non-Linear Model): 0.0337 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6000 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): 0.00259 Pa (1.94E-005 mm Hg) Log Koa (Koawin est ): 10.341 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00116 Octanol/air (Koa) model: 0.00538 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0402 Mackay model : 0.0849 Octanol/air (Koa) model: 0.301 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.3468 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.094 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0626 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.992E+004 Log Koc: 4.299 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.119E-001 L/mol-sec Kb Half-Life at pH 8: 13.109 days Kb Half-Life at pH 7: 131.094 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.619 (BCF = 415.6) log Kow used: 4.31 (expkow database) Volatilization from Water: Henry LC: 2.28E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.667E+004 hours (1945 days) Half-Life from Model Lake : 5.093E+005 hours (2.122E+004 days) Removal In Wastewater Treatment: Total removal: 45.81 percent Total biodegradation: 0.44 percent Total sludge adsorption: 45.36 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 0.0371 2.19 1000 Water 10.9 1.44e+003 1000 Soil 82.1 2.88e+003 1000 Sediment 6.92 1.3e+004 0 Persistence Time: 2.06e+003 hr
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