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2-Methyl-2-propanyl (1-{[2-(cyclohexylamino)-2-oxo-1-phenylethyl](methyl)amino}-1-oxo-2-propanyl)carbamate
CC(C(=O)N(C)C(c1ccccc1)/C(=N/C2CCCCC2)/O)/N=C(\O)/OC(C)(C)C
InChI=1S/C23H35N3O4/c1-16(24-22(29)30-23(2,3)4)21(28)26(5)19(17-12-8-6-9-13-17)20(27)25-18-14-10-7-11-15-18/h6,8-9,12-13,16,18-19H,7,10-11,14-15H2,1-5H3,(H,24,29)(H,25,27)
IVOCLVVCJLPRTF-UHFFFAOYSA-N
CSID:16499848, http://www.chemspider.com/Chemical-Structure.16499848.html (accessed 19:32, Apr 29, 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) = 4.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 562.34 (Adapted Stein & Brown method) Melting Pt (deg C): 233.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.45E-015 (Modified Grain method) Subcooled liquid VP: 6.02E-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): 0.3727 log Kow used: 4.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 210.24 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.42E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.086E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.46 (KowWin est) Log Kaw used: -14.743 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.203 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7031 Biowin2 (Non-Linear Model) : 0.4617 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0321 (months ) Biowin4 (Primary Survey Model) : 3.3022 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2420 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4162 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): 8.03E-011 Pa (6.02E-013 mm Hg) Log Koa (Koawin est ): 19.203 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.74E+004 Octanol/air (Koa) model: 3.92E+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 = 64.1024 E-12 cm3/molecule-sec Half-Life = 0.167 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.002 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 : 559.9 Log Koc: 2.748 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 = 2.731 (BCF = 538.5) log Kow used: 4.46 (estimated) Volatilization from Water: Henry LC: 4.42E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.707E+013 hours (1.128E+012 days) Half-Life from Model Lake : 2.953E+014 hours (1.23E+013 days) Removal In Wastewater Treatment: Total removal: 53.91 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.40 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 0.000444 4.01 1000 Water 7.78 1.44e+003 1000 Soil 85.2 2.88e+003 1000 Sediment 7 1.3e+004 0 Persistence Time: 3.07e+003 hr
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