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N-[2-(Cyclohexyl{[1-(4-fluorobenzyl)-1H-pyrrol-2-yl]methyl}amino)-2-oxoethyl]-N-(3-ethoxypropyl)cyclopropanecarboxamide
CCOCCCN(CC(=O)N(Cc1cccn1Cc2ccc(cc2)F)C3CCCCC3)C(=O)C4CC4
InChI=1S/C29H40FN3O3/c1-2-36-19-7-18-32(29(35)24-13-14-24)22-28(34)33(26-8-4-3-5-9-26)21-27-10-6-17-31(27)20-23-11-15-25(30)16-12-23/h6,10-12,15-17,24,26H,2-5,7-9,13-14,18-22H2,1H3
NGLIPUGWNSNOMI-UHFFFAOYSA-N
CSID:3538010, http://www.chemspider.com/Chemical-Structure.3538010.html (accessed 14:36, Jun 14, 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) = 5.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 609.79 (Adapted Stein & Brown method) Melting Pt (deg C): 263.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.88E-014 (Modified Grain method) Subcooled liquid VP: 4.09E-011 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): 0.009657 log Kow used: 5.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.81152 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.699E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.72 (KowWin est) Log Kaw used: -12.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.988 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2264 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5754 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5443 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1397 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9504 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): 5.45E-009 Pa (4.09E-011 mm Hg) Log Koa (Koawin est ): 17.988 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 550 Octanol/air (Koa) model: 2.39E+005 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 = 278.8698 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.615 Min 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 : 7.439E+005 Log Koc: 5.872 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 = 3.705 (BCF = 5066) log Kow used: 5.72 (estimated) Volatilization from Water: Henry LC: 1.32E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.895E+010 hours (4.123E+009 days) Half-Life from Model Lake : 1.079E+012 hours (4.498E+010 days) Removal In Wastewater Treatment: Total removal: 90.50 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.74 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 0.000534 0.92 1000 Water 1.64 4.32e+003 1000 Soil 64.6 8.64e+003 1000 Sediment 33.8 3.89e+004 0 Persistence Time: 1.14e+004 hr
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