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2-Amino-N-[2-(1-cyclohexen-1-yl)ethyl]benzamide
c1ccc(c(c1)C(=O)NCCC2=CCCCC2)N
InChI=1S/C15H20N2O/c16-14-9-5-4-8-13(14)15(18)17-11-10-12-6-2-1-3-7-12/h4-6,8-9H,1-3,7,10-11,16H2,(H,17,18)
VUVCDDVYWNXVJC-UHFFFAOYSA-N
CSID:1663554, http://www.chemspider.com/Chemical-Structure.1663554.html (accessed 14:05, Jun 16, 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) = 4.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.79 (Adapted Stein & Brown method) Melting Pt (deg C): 183.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.08E-008 (Modified Grain method) Subcooled liquid VP: 9.31E-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): 8.452 log Kow used: 4.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 504.93 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.72E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.912E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.07 (KowWin est) Log Kaw used: -9.631 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.701 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6076 Biowin2 (Non-Linear Model) : 0.5801 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4701 (weeks-months) Biowin4 (Primary Survey Model) : 3.5923 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1710 Biowin6 (MITI Non-Linear Model): 0.0721 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8929 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): 0.000124 Pa (9.31E-007 mm Hg) Log Koa (Koawin est ): 13.701 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0242 Octanol/air (Koa) model: 12.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.466 Mackay model : 0.659 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 201.5123 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 = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.563 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1534 Log Koc: 3.186 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 = 2.436 (BCF = 273) log Kow used: 4.07 (estimated) Volatilization from Water: Henry LC: 5.72E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.6E+008 hours (6.667E+006 days) Half-Life from Model Lake : 1.745E+009 hours (7.273E+007 days) Removal In Wastewater Treatment: Total removal: 33.36 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.01 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 8.9e-005 0.426 1000 Water 10.9 900 1000 Soil 86.1 1.8e+003 1000 Sediment 3.02 8.1e+003 0 Persistence Time: 1.89e+003 hr
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