Try beta.chemspider
N-(2-{Butyl[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]amino}-2-oxoethyl)-2-furamide
CCCCN(C(c1ccc(c(c1)OC)OC)C(=O)NC2CCCCC2)C(=O)CNC(=O)c3ccco3
InChI=1S/C27H37N3O6/c1-4-5-15-30(24(31)18-28-26(32)22-12-9-16-36-22)25(27(33)29-20-10-7-6-8-11-20)19-13-14-21(34-2)23(17-19)35-3/h9,12-14,16-17,20,25H,4-8,10-11,15,18H2,1-3H3,(H,28,32)(H,29,33)
IBSNYFHNMILXSH-UHFFFAOYSA-N
CSID:2462923, http://www.chemspider.com/Chemical-Structure.2462923.html (accessed 19:31, 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) = 3.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 718.23 (Adapted Stein & Brown method) Melting Pt (deg C): 314.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.01E-017 (Modified Grain method) Subcooled liquid VP: 5.41E-014 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): 0.3037 log Kow used: 3.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 46.593 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.98E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.515E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.95 (KowWin est) Log Kaw used: -16.435 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.385 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5124 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1146 (months ) Biowin4 (Primary Survey Model) : 4.1665 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3457 Biowin6 (MITI Non-Linear Model): 0.0583 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0641 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): 7.21E-012 Pa (5.41E-014 mm Hg) Log Koa (Koawin est ): 20.385 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.16E+005 Octanol/air (Koa) model: 5.96E+007 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 = 144.0849 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.891 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 4.102E+004 Log Koc: 4.613 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 = 2.343 (BCF = 220.3) log Kow used: 3.95 (estimated) Volatilization from Water: Henry LC: 8.98E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.457E+015 hours (6.072E+013 days) Half-Life from Model Lake : 1.59E+016 hours (6.624E+014 days) Removal In Wastewater Treatment: Total removal: 27.83 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.53 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 0.000171 1.78 1000 Water 8.57 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 2.27 1.3e+004 0 Persistence Time: 2.91e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight