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- 1 of 1 defined stereocentres
(3R)-1-Butyl-3-piperidinyl (2-chloro-6-methylphenyl)carbamate
CCCCN1CCC[C@H](C1)OC(=O)Nc2c(cccc2Cl)C
InChI=1S/C17H25ClN2O2/c1-3-4-10-20-11-6-8-14(12-20)22-17(21)19-16-13(2)7-5-9-15(16)18/h5,7,9,14H,3-4,6,8,10-12H2,1-2H3,(H,19,21)/t14-/m1/s1
SUGBVZMJIRBHEZ-CQSZACIVSA-N
CSID:33197, http://www.chemspider.com/Chemical-Structure.33197.html (accessed 09:50, Apr 25, 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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 399.42 (Adapted Stein & Brown method) Melting Pt (deg C): 148.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.78E-007 (Modified Grain method) Subcooled liquid VP: 8.59E-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): 5.721 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.9947 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 : 2.14E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.571E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -9.058 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.968 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4479 Biowin2 (Non-Linear Model) : 0.0822 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1967 (months ) Biowin4 (Primary Survey Model) : 3.3199 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0703 Biowin6 (MITI Non-Linear Model): 0.0090 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0590 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): 0.00115 Pa (8.59E-006 mm Hg) Log Koa (Koawin est ): 13.968 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00262 Octanol/air (Koa) model: 22.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0864 Mackay model : 0.173 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 133.0994 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.964 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.13 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.211E+004 Log Koc: 4.083 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.616E-004 L/mol-sec Kb Half-Life at pH 8: 83.944 years Kb Half-Life at pH 7: 839.445 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.081 (BCF = 1205) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 2.14E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.931E+007 hours (2.055E+006 days) Half-Life from Model Lake : 5.379E+008 hours (2.241E+007 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 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 9.53e-005 1.93 1000 Water 6.5 1.44e+003 1000 Soil 77.2 2.88e+003 1000 Sediment 16.3 1.3e+004 0 Persistence Time: 3.4e+003 hr
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