7-[2-(Heptylamino)cyclopentyl]heptanoic acid
CCCCCCCNC1CCCC1CCCCCCC(=O)O
InChI=1S/C19H37NO2/c1-2-3-4-7-10-16-20-18-14-11-13-17(18)12-8-5-6-9-15-19(21)22/h17-18,20H,2-16H2,1H3,(H,21,22)
RZZNGDIYQSCFGK-UHFFFAOYSA-N
CSID:1380, http://www.chemspider.com/Chemical-Structure.1380.html (accessed 19:21, Jun 9, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 564.60 (Adapted Stein & Brown method) Melting Pt (deg C): 316.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.23E-013 (Modified Grain method) Subcooled liquid VP: 6.12E-010 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): 0.09546 log Kow used: 3.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7544 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.08E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.387E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.48 (KowWin est) Log Kaw used: -6.683 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.163 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9342 Biowin2 (Non-Linear Model) : 0.8986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1982 (weeks ) Biowin4 (Primary Survey Model) : 4.0962 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6773 Biowin6 (MITI Non-Linear Model): 0.5017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8336 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): 8.16E-008 Pa (6.12E-010 mm Hg) Log Koa (Koawin est ): 10.163 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 36.8 Octanol/air (Koa) model: 0.00357 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.222 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.5919 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.150 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4313 Log Koc: 3.635 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 = 0.500 (BCF = 3.162) log Kow used: 3.48 (estimated) Volatilization from Water: Henry LC: 5.08E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.034E+005 hours (8476 days) Half-Life from Model Lake : 2.219E+006 hours (9.247E+004 days) Removal In Wastewater Treatment: Total removal: 12.58 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.40 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 0.198 2.3 1000 Water 23.5 360 1000 Soil 75.3 720 1000 Sediment 1 3.24e+003 0 Persistence Time: 492 hr
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