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N,N-Diisobutyl-3,4-dimethylbenzamide
Cc1ccc(cc1C)C(=O)N(CC(C)C)CC(C)C
InChI=1S/C17H27NO/c1-12(2)10-18(11-13(3)4)17(19)16-8-7-14(5)15(6)9-16/h7-9,12-13H,10-11H2,1-6H3
LVVHIYIZGKMWOF-UHFFFAOYSA-N
CSID:785074, http://www.chemspider.com/Chemical-Structure.785074.html (accessed 20:28, 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) = 4.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 355.86 (Adapted Stein & Brown method) Melting Pt (deg C): 110.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.37E-005 (Modified Grain method) Subcooled liquid VP: 9.58E-005 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): 2.304 log Kow used: 4.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4128 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.12E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.045E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.62 (KowWin est) Log Kaw used: -5.536 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.156 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9426 Biowin2 (Non-Linear Model) : 0.9586 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4176 (weeks-months) Biowin4 (Primary Survey Model) : 3.5390 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1678 Biowin6 (MITI Non-Linear Model): 0.0814 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3596 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): 0.0128 Pa (9.58E-005 mm Hg) Log Koa (Koawin est ): 10.156 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000235 Octanol/air (Koa) model: 0.00352 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00841 Mackay model : 0.0184 Octanol/air (Koa) model: 0.22 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.8221 E-12 cm3/molecule-sec Half-Life = 0.299 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.583 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0134 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7213 Log Koc: 3.858 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 = 2.859 (BCF = 723.4) log Kow used: 4.62 (estimated) Volatilization from Water: Henry LC: 7.12E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.33E+004 hours (554 days) Half-Life from Model Lake : 1.452E+005 hours (6050 days) Removal In Wastewater Treatment: Total removal: 62.16 percent Total biodegradation: 0.57 percent Total sludge adsorption: 61.59 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 0.163 7.17 1000 Water 12.8 900 1000 Soil 74.4 1.8e+003 1000 Sediment 12.6 8.1e+003 0 Persistence Time: 1.43e+003 hr
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