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2-Methyl-2-propanyl (1-{[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl](cyanomethyl)amino}-1-oxo-2-propanyl)carbamate
CCCC/N=C(/C(c1ccc(cc1)CC)N(CC#N)C(=O)C(C)/N=C(\O)/OC(C)(C)C)\O
InChI=1S/C24H36N4O4/c1-7-9-15-26-21(29)20(19-12-10-18(8-2)11-13-19)28(16-14-25)22(30)17(3)27-23(31)32-24(4,5)6/h10-13,17,20H,7-9,15-16H2,1-6H3,(H,26,29)(H,27,31)
FJKWHURLXGBMAW-UHFFFAOYSA-N
CSID:16500850, http://www.chemspider.com/Chemical-Structure.16500850.html (accessed 16:47, Apr 24, 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) = 4.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 615.34 (Adapted Stein & Brown method) Melting Pt (deg C): 266.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.51E-017 (Modified Grain method) Subcooled liquid VP: 1.12E-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): 0.2172 log Kow used: 4.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 134.44 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.46E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.760E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.22 (KowWin est) Log Kaw used: -17.849 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.069 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0322 Biowin2 (Non-Linear Model) : 0.9912 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0915 (months ) Biowin4 (Primary Survey Model) : 3.3936 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2277 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3935 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): 1.49E-012 Pa (1.12E-014 mm Hg) Log Koa (Koawin est ): 22.069 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.01E+006 Octanol/air (Koa) model: 2.88E+009 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 = 45.4559 E-12 cm3/molecule-sec Half-Life = 0.235 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.824 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 : 340.5 Log Koc: 2.532 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 = 2.551 (BCF = 355.5) log Kow used: 4.22 (estimated) Volatilization from Water: Henry LC: 3.46E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.568E+016 hours (1.487E+015 days) Half-Life from Model Lake : 3.892E+017 hours (1.622E+016 days) Removal In Wastewater Treatment: Total removal: 40.99 percent Total biodegradation: 0.41 percent Total sludge adsorption: 40.58 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 2.32e-005 5.65 1000 Water 8.19 1.44e+003 1000 Soil 87.6 2.88e+003 1000 Sediment 4.18 1.3e+004 0 Persistence Time: 2.98e+003 hr
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