Try beta.chemspider
2-Aminoheptanoic acid
CCCCCC(C(=O)O)N
InChI=1S/C7H15NO2/c1-2-3-4-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)
RDFMDVXONNIGBC-UHFFFAOYSA-N
CSID:198338, http://www.chemspider.com/Chemical-Structure.198338.html (accessed 11:22, Apr 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) = -1.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.70 (Adapted Stein & Brown method) Melting Pt (deg C): 284.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.46E-009 (Modified Grain method) Subcooled liquid VP: 1.85E-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): 5094 log Kow used: -1.03 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1.67e+004 mg/L ( deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5151.3 mg/L Wat Sol (Exper. database match) = 16700.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.64E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.226E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.03 (KowWin est) Log Kaw used: -6.722 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.692 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0134 Biowin2 (Non-Linear Model) : 0.9895 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5657 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3362 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6420 Biowin6 (MITI Non-Linear Model): 0.6946 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7410 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): 0.000247 Pa (1.85E-006 mm Hg) Log Koa (Koawin est ): 5.692 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0122 Octanol/air (Koa) model: 1.21E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.305 Mackay model : 0.493 Octanol/air (Koa) model: 9.66E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.7190 E-12 cm3/molecule-sec Half-Life = 0.245 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.936 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.399 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 17.26 Log Koc: 1.237 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: -1.03 (estimated) Volatilization from Water: Henry LC: 4.64E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.52E+005 hours (6335 days) Half-Life from Model Lake : 1.659E+006 hours (6.912E+004 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 0.241 5.87 1000 Water 36.3 208 1000 Soil 63.4 416 1000 Sediment 0.0629 1.87e+003 0 Persistence Time: 340 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight