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N-{2-[sec-Butyl(cyclohexyl)amino]ethyl}-4-(6-methyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl)-4-oxobutanamide
CCC(C)N(CCNC(=O)CCC(=O)N1CCOc2c1cc(cc2)C)C3CCCCC3
InChI=1S/C25H39N3O3/c1-4-20(3)27(21-8-6-5-7-9-21)15-14-26-24(29)12-13-25(30)28-16-17-31-23-11-10-19(2)18-22(23)28/h10-11,18,20-21H,4-9,12-17H2,1-3H3,(H,26,29)
PPFUDBJUIGBUQM-UHFFFAOYSA-N
CSID:20329215, http://www.chemspider.com/Chemical-Structure.20329215.html (accessed 18:56, Jul 6, 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) = 3.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 588.44 (Adapted Stein & Brown method) Melting Pt (deg C): 253.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.73E-013 (Modified Grain method) Subcooled liquid VP: 1.48E-010 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): 1.204 log Kow used: 3.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 101.89 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.15E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.221E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.77 (KowWin est) Log Kaw used: -12.534 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.304 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9446 Biowin2 (Non-Linear Model) : 0.9475 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7536 (months ) Biowin4 (Primary Survey Model) : 3.3594 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2116 Biowin6 (MITI Non-Linear Model): 0.0342 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8503 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): 1.97E-008 Pa (1.48E-010 mm Hg) Log Koa (Koawin est ): 16.304 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 152 Octanol/air (Koa) model: 4.94E+003 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 = 198.9797 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.645 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 : 1.709E+004 Log Koc: 4.233 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 = 2.204 (BCF = 160) log Kow used: 3.77 (estimated) Volatilization from Water: Henry LC: 7.15E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.697E+011 hours (7.072E+009 days) Half-Life from Model Lake : 1.852E+012 hours (7.715E+010 days) Removal In Wastewater Treatment: Total removal: 20.77 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.52 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 0.000347 1.29 1000 Water 8.83 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.5 1.3e+004 0 Persistence Time: 2.86e+003 hr
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