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2,4-Dimethoxy-N-(6-methyl-2-heptanyl)benzamide
CC(C)CCCC(C)NC(=O)c1ccc(cc1OC)OC
InChI=1S/C17H27NO3/c1-12(2)7-6-8-13(3)18-17(19)15-10-9-14(20-4)11-16(15)21-5/h9-13H,6-8H2,1-5H3,(H,18,19)
ZQVGEBLOSXHHSH-UHFFFAOYSA-N
CSID:2188741, http://www.chemspider.com/Chemical-Structure.2188741.html (accessed 23:26, Apr 25, 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) = 4.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.48 (Adapted Stein & Brown method) Melting Pt (deg C): 163.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1E-007 (Modified Grain method) Subcooled liquid VP: 2.63E-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): 1.415 log Kow used: 4.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5629 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.728E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.66 (KowWin est) Log Kaw used: -8.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.955 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0818 Biowin2 (Non-Linear Model) : 0.9976 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3803 (weeks-months) Biowin4 (Primary Survey Model) : 3.7841 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4299 Biowin6 (MITI Non-Linear Model): 0.2959 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3136 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): 0.000351 Pa (2.63E-006 mm Hg) Log Koa (Koawin est ): 12.955 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00856 Octanol/air (Koa) model: 2.21 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.236 Mackay model : 0.406 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 224.0698 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.573 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.321 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2069 Log Koc: 3.316 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 = 2.886 (BCF = 768.3) log Kow used: 4.66 (estimated) Volatilization from Water: Henry LC: 1.24E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.088E+006 hours (3.37E+005 days) Half-Life from Model Lake : 8.823E+007 hours (3.676E+006 days) Removal In Wastewater Treatment: Total removal: 64.10 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.52 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 0.00112 1.15 1000 Water 9.66 900 1000 Soil 79.9 1.8e+003 1000 Sediment 10.4 8.1e+003 0 Persistence Time: 2.01e+003 hr
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