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6-[2-(2-Carboxyethyl)-4-dodecanoyl-3,5-dimethyl-1H-pyrrol-1-yl]hexanoic acid
CCCCCCCCCCCC(=O)C1=C(N(C(=C1C)CCC(=O)O)CCCCCC(=O)O)C
InChI=1S/C27H45NO5/c1-4-5-6-7-8-9-10-11-13-16-24(29)27-21(2)23(18-19-26(32)33)28(22(27)3)20-15-12-14-17-25(30)31/h4-20H2,1-3H3,(H,30,31)(H,32,33)
CZWSIYVSJUMUFX-UHFFFAOYSA-N
CSID:8180200, http://www.chemspider.com/Chemical-Structure.8180200.html (accessed 14:57, May 24, 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) = 8.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 608.40 (Adapted Stein & Brown method) Melting Pt (deg C): 263.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-013 (Modified Grain method) Subcooled liquid VP: 4.45E-011 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): 0.0004149 log Kow used: 8.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00035449 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 : 1.84E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.603E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.04 (KowWin est) Log Kaw used: -13.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.164 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9515 Biowin2 (Non-Linear Model) : 0.6970 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9551 (weeks ) Biowin4 (Primary Survey Model) : 3.9912 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6311 Biowin6 (MITI Non-Linear Model): 0.4071 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0291 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): 5.93E-009 Pa (4.45E-011 mm Hg) Log Koa (Koawin est ): 21.164 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 506 Octanol/air (Koa) model: 3.58E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 226.1215 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.568 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.047E+006 Log Koc: 6.020 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 = 1.000 (BCF = 10) log Kow used: 8.04 (estimated) Volatilization from Water: Henry LC: 1.84E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.852E+011 hours (2.855E+010 days) Half-Life from Model Lake : 7.475E+012 hours (3.114E+011 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.000551 1.14 1000 Water 3.16 360 1000 Soil 40.1 720 1000 Sediment 56.7 3.24e+003 0 Persistence Time: 1.63e+003 hr
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