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2-Methyl-2-propanyl (1-{[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl](methyl)amino}-1-oxo-2-propanyl)carbamate
Cc1cc(cc(c1)C(/C(=N/Cc2ccccc2)/O)N(C)C(=O)C(C)/N=C(\O)/OC(C)(C)C)C
InChI=1S/C26H35N3O4/c1-17-13-18(2)15-21(14-17)22(23(30)27-16-20-11-9-8-10-12-20)29(7)24(31)19(3)28-25(32)33-26(4,5)6/h8-15,19,22H,16H2,1-7H3,(H,27,30)(H,28,32)
XKVXRLUYSLZYEC-UHFFFAOYSA-N
CSID:16500014, http://www.chemspider.com/Chemical-Structure.16500014.html (accessed 22:03, Apr 26, 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) = 4.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.51 (Adapted Stein & Brown method) Melting Pt (deg C): 262.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.51E-017 (Modified Grain method) Subcooled liquid VP: 2.19E-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): 0.07763 log Kow used: 4.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.4243 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.39E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.236E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.99 (KowWin est) Log Kaw used: -16.010 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.000 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7953 Biowin2 (Non-Linear Model) : 0.6199 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8028 (months ) Biowin4 (Primary Survey Model) : 3.1131 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4084 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8928 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): 2.92E-012 Pa (2.19E-014 mm Hg) Log Koa (Koawin est ): 21.000 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.03E+006 Octanol/air (Koa) model: 2.45E+008 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 = 87.0541 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 : 2709 Log Koc: 3.433 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 = 3.141 (BCF = 1385) log Kow used: 4.99 (estimated) Volatilization from Water: Henry LC: 2.39E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.217E+014 hours (2.174E+013 days) Half-Life from Model Lake : 5.692E+015 hours (2.372E+014 days) Removal In Wastewater Treatment: Total removal: 77.38 percent Total biodegradation: 0.68 percent Total sludge adsorption: 76.71 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 0.000677 2.95 1000 Water 6.22 1.44e+003 1000 Soil 75.2 2.88e+003 1000 Sediment 18.6 1.3e+004 0 Persistence Time: 3.47e+003 hr
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