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N-(3,5-Dichloro-2-ethoxybenzyl)cycloheptanamine
CCOc1c(cc(cc1Cl)Cl)CNC2CCCCCC2
InChI=1S/C16H23Cl2NO/c1-2-20-16-12(9-13(17)10-15(16)18)11-19-14-7-5-3-4-6-8-14/h9-10,14,19H,2-8,11H2,1H3
YEIJLXWUKPGTFZ-UHFFFAOYSA-N
CSID:3907215, http://www.chemspider.com/Chemical-Structure.3907215.html (accessed 01:42, Jul 4, 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) = 6.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 379.89 (Adapted Stein & Brown method) Melting Pt (deg C): 130.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.21E-006 (Modified Grain method) Subcooled liquid VP: 2.55E-005 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): 0.5541 log Kow used: 6.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3279 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.40E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.660E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.16 (KowWin est) Log Kaw used: -5.242 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.402 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5179 Biowin2 (Non-Linear Model) : 0.1038 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0534 (months ) Biowin4 (Primary Survey Model) : 3.1812 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1535 Biowin6 (MITI Non-Linear Model): 0.0155 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5456 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): 0.0034 Pa (2.55E-005 mm Hg) Log Koa (Koawin est ): 11.402 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000882 Octanol/air (Koa) model: 0.0619 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0309 Mackay model : 0.0659 Octanol/air (Koa) model: 0.832 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.7076 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.109 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0484 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.56E+004 Log Koc: 4.193 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 = 4.041 (BCF = 1.099e+004) log Kow used: 6.16 (estimated) Volatilization from Water: Henry LC: 1.4E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7439 hours (310 days) Half-Life from Model Lake : 8.13E+004 hours (3388 days) Removal In Wastewater Treatment: Total removal: 92.73 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.96 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 0.0241 2.22 1000 Water 2.54 1.44e+003 1000 Soil 35.9 2.88e+003 1000 Sediment 61.5 1.3e+004 0 Persistence Time: 4.05e+003 hr
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