N-Cyclododecyl-3-methylbenzamide
Cc1cccc(c1)C(=O)NC2CCCCCCCCCCC2
InChI=1S/C20H31NO/c1-17-12-11-13-18(16-17)20(22)21-19-14-9-7-5-3-2-4-6-8-10-15-19/h11-13,16,19H,2-10,14-15H2,1H3,(H,21,22)
ICZHHJCEZGOYNT-UHFFFAOYSA-N
CSID:12109596, http://www.chemspider.com/Chemical-Structure.12109596.html (accessed 05:30, Apr 20, 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) = 6.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.73 (Adapted Stein & Brown method) Melting Pt (deg C): 178.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.46E-009 (Modified Grain method) Subcooled liquid VP: 3.34E-007 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): 0.0135 log Kow used: 6.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4362 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.34E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.486E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.97 (KowWin est) Log Kaw used: -5.661 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.631 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8688 Biowin2 (Non-Linear Model) : 0.8804 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4039 (weeks-months) Biowin4 (Primary Survey Model) : 3.5497 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2457 Biowin6 (MITI Non-Linear Model): 0.1159 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7660 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): 4.45E-005 Pa (3.34E-007 mm Hg) Log Koa (Koawin est ): 12.631 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0674 Octanol/air (Koa) model: 1.05 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.709 Mackay model : 0.843 Octanol/air (Koa) model: 0.988 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.3920 E-12 cm3/molecule-sec Half-Life = 0.302 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.627 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.776 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.087E+004 Log Koc: 4.320 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 = 4.665 (BCF = 4.624e+004) log Kow used: 6.97 (estimated) Volatilization from Water: Henry LC: 5.34E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.904E+004 hours (793.3 days) Half-Life from Model Lake : 2.078E+005 hours (8660 days) Removal In Wastewater Treatment: Total removal: 93.83 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.05 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 0.0735 7.25 1000 Water 2.06 900 1000 Soil 32.6 1.8e+003 1000 Sediment 65.3 8.1e+003 0 Persistence Time: 3.24e+003 hr
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