Try beta.chemspider
4-(Dodecanoylamino)benzoic acid
CCCCCCCCCCCC(=O)Nc1ccc(cc1)C(=O)O
InChI=1S/C19H29NO3/c1-2-3-4-5-6-7-8-9-10-11-18(21)20-17-14-12-16(13-15-17)19(22)23/h12-15H,2-11H2,1H3,(H,20,21)(H,22,23)
YMAAMSKAPGRCCN-UHFFFAOYSA-N
CSID:3882555, http://www.chemspider.com/Chemical-Structure.3882555.html (accessed 15:34, May 21, 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) = 5.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.41 (Adapted Stein & Brown method) Melting Pt (deg C): 214.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.03E-010 (Modified Grain method) Subcooled liquid VP: 2.12E-008 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): 0.08769 log Kow used: 5.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.053439 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.11E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.731E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.89 (KowWin est) Log Kaw used: -10.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.954 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0909 Biowin2 (Non-Linear Model) : 0.9956 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8252 (weeks ) Biowin4 (Primary Survey Model) : 3.8691 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7928 Biowin6 (MITI Non-Linear Model): 0.8068 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0147 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.83E-006 Pa (2.12E-008 mm Hg) Log Koa (Koawin est ): 15.954 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.06 Octanol/air (Koa) model: 2.21E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.975 Mackay model : 0.988 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.6669 E-12 cm3/molecule-sec Half-Life = 0.494 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.924 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1593 Log Koc: 3.202 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 = 0.750 (BCF = 5.623) log Kow used: 5.89 (estimated) Volatilization from Water: Henry LC: 2.11E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.959E+008 hours (2.066E+007 days) Half-Life from Model Lake : 5.41E+009 hours (2.254E+008 days) Removal In Wastewater Treatment: Total removal: 91.62 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.86 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 0.00136 11.8 1000 Water 6.65 360 1000 Soil 52.1 720 1000 Sediment 41.2 3.24e+003 0 Persistence Time: 1.26e+003 hr
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