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N-Benzyl-4-bromo-N-isopropylbenzamide
CC(C)N(Cc1ccccc1)C(=O)c2ccc(cc2)Br
InChI=1S/C17H18BrNO/c1-13(2)19(12-14-6-4-3-5-7-14)17(20)15-8-10-16(18)11-9-15/h3-11,13H,12H2,1-2H3
AVXFDACQSAZBAP-UHFFFAOYSA-N
CSID:681302, http://www.chemspider.com/Chemical-Structure.681302.html (accessed 08:51, Jul 12, 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) = 4.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.10 (Adapted Stein & Brown method) Melting Pt (deg C): 151.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.71E-007 (Modified Grain method) Subcooled liquid VP: 5.28E-006 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): 1.915 log Kow used: 4.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0556 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.05E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.186E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.23 (KowWin est) Log Kaw used: -7.607 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.837 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8173 Biowin2 (Non-Linear Model) : 0.7509 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2968 (weeks-months) Biowin4 (Primary Survey Model) : 3.4252 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0145 Biowin6 (MITI Non-Linear Model): 0.0223 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7048 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): 0.000704 Pa (5.28E-006 mm Hg) Log Koa (Koawin est ): 11.837 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00426 Octanol/air (Koa) model: 0.169 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.133 Mackay model : 0.254 Octanol/air (Koa) model: 0.931 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.0820 E-12 cm3/molecule-sec Half-Life = 0.323 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.880 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.194 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.847E+004 Log Koc: 4.266 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 = 2.561 (BCF = 363.8) log Kow used: 4.23 (estimated) Volatilization from Water: Henry LC: 6.05E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.764E+006 hours (7.35E+004 days) Half-Life from Model Lake : 1.924E+007 hours (8.018E+005 days) Removal In Wastewater Treatment: Total removal: 41.52 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.11 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 0.00499 7.76 1000 Water 10.7 900 1000 Soil 85 1.8e+003 1000 Sediment 4.31 8.1e+003 0 Persistence Time: 1.9e+003 hr
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