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N~2~-(2-Chlorobenzyl)-N,N-dicyclohexylglycinamide
c1ccc(c(c1)CNCC(=O)N(C2CCCCC2)C3CCCCC3)Cl
InChI=1S/C21H31ClN2O/c22-20-14-8-7-9-17(20)15-23-16-21(25)24(18-10-3-1-4-11-18)19-12-5-2-6-13-19/h7-9,14,18-19,23H,1-6,10-13,15-16H2
ZYFXCTHJJQDFAA-UHFFFAOYSA-N
CSID:1811020, http://www.chemspider.com/Chemical-Structure.1811020.html (accessed 07:28, Apr 26, 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) = 5.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.99 (Adapted Stein & Brown method) Melting Pt (deg C): 187.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.65E-009 (Modified Grain method) Subcooled liquid VP: 1.85E-007 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): 0.05744 log Kow used: 5.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20.695 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.80E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.035E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.80 (KowWin est) Log Kaw used: -8.707 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.507 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7563 Biowin2 (Non-Linear Model) : 0.4111 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1607 (months ) Biowin4 (Primary Survey Model) : 3.4075 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0472 Biowin6 (MITI Non-Linear Model): 0.0092 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4411 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): 2.47E-005 Pa (1.85E-007 mm Hg) Log Koa (Koawin est ): 14.507 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.122 Octanol/air (Koa) model: 78.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.815 Mackay model : 0.907 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 133.0696 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.965 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.861 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.726E+004 Log Koc: 4.435 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 = 3.767 (BCF = 5849) log Kow used: 5.80 (estimated) Volatilization from Water: Henry LC: 4.8E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.324E+007 hours (9.682E+005 days) Half-Life from Model Lake : 2.535E+008 hours (1.056E+007 days) Removal In Wastewater Treatment: Total removal: 91.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.32 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 0.000908 1.93 1000 Water 2.98 1.44e+003 1000 Soil 53.5 2.88e+003 1000 Sediment 43.5 1.3e+004 0 Persistence Time: 4.8e+003 hr
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