Try beta.chemspider
6-Aminohexanoic acid
C(CCC(=O)O)CCN
InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)
SLXKOJJOQWFEFD-UHFFFAOYSA-N
CSID:548, http://www.chemspider.com/Chemical-Structure.548.html (accessed 21:48, Apr 26, 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) = -2.62 Log Kow (Exper. database match) = -2.95 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.09 (Adapted Stein & Brown method) Melting Pt (deg C): 286.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.99E-008 (Modified Grain method) MP (exp database): 205 deg C Subcooled liquid VP: 2.4E-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): 2.56e+005 log Kow used: -2.95 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 5.05e+005 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.7354e+005 mg/L Wat Sol (Exper. database match) = 505000.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.75E-010 atm-m3/mole Group Method: 2.39E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.016E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.95 (exp database) Log Kaw used: -8.145 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.195 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9116 Biowin2 (Non-Linear Model) : 0.9478 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2983 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0873 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7834 Biowin6 (MITI Non-Linear Model): 0.8502 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3301 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): 0.00032 Pa (2.4E-006 mm Hg) Log Koa (Koawin est ): 5.195 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00937 Octanol/air (Koa) model: 3.85E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.253 Mackay model : 0.429 Octanol/air (Koa) model: 3.08E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.3048 E-12 cm3/molecule-sec Half-Life = 0.287 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.441 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.341 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10.44 Log Koc: 1.019 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: -2.95 (expkow database) Volatilization from Water: Henry LC: 2.39E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.806E+007 hours (1.169E+006 days) Half-Life from Model Lake : 3.061E+008 hours (1.275E+007 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.000907 6.88 1000 Water 34.5 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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