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N-(2-{[1-(Cyclohexylcarbamoyl)cyclohexyl](tetrahydro-2-furanylmethyl)amino}-2-oxoethyl)benzamide
c1ccc(cc1)C(=O)NCC(=O)N(CC2CCCO2)C3(CCCCC3)C(=O)NC4CCCCC4
InChI=1S/C27H39N3O4/c31-24(19-28-25(32)21-11-4-1-5-12-21)30(20-23-15-10-18-34-23)27(16-8-3-9-17-27)26(33)29-22-13-6-2-7-14-22/h1,4-5,11-12,22-23H,2-3,6-10,13-20H2,(H,28,32)(H,29,33)
JASQIUKCQZXGMH-UHFFFAOYSA-N
CSID:4206090, http://www.chemspider.com/Chemical-Structure.4206090.html (accessed 19:27, Jul 27, 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) = 3.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 701.42 (Adapted Stein & Brown method) Melting Pt (deg C): 306.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-016 (Modified Grain method) Subcooled liquid VP: 1.53E-013 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): 1.45 log Kow used: 3.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 837.27 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.76E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.560E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.38 (KowWin est) Log Kaw used: -15.813 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.193 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7512 Biowin2 (Non-Linear Model) : 0.7428 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7999 (months ) Biowin4 (Primary Survey Model) : 3.6282 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1852 Biowin6 (MITI Non-Linear Model): 0.0217 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1473 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): 2.04E-011 Pa (1.53E-013 mm Hg) Log Koa (Koawin est ): 19.193 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.47E+005 Octanol/air (Koa) model: 3.83E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.0795 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.474 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2892 Log Koc: 3.461 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 = 1.904 (BCF = 80.09) log Kow used: 3.38 (estimated) Volatilization from Water: Henry LC: 3.76E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.374E+014 hours (1.406E+013 days) Half-Life from Model Lake : 3.681E+015 hours (1.534E+014 days) Removal In Wastewater Treatment: Total removal: 10.58 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.41 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 0.000251 2.95 1000 Water 9.46 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.602 1.3e+004 0 Persistence Time: 2.8e+003 hr
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