Try beta.chemspider
- 1 of 1 defined stereocentres
(3S)-3,7-Diaminoheptanoic acid
C(CCN)C[C@@H](CC(=O)O)N
InChI=1S/C7H16N2O2/c8-4-2-1-3-6(9)5-7(10)11/h6H,1-5,8-9H2,(H,10,11)/t6-/m0/s1
PJDINCOFOROBQW-LURJTMIESA-N
CSID:2042257, http://www.chemspider.com/Chemical-Structure.2042257.html (accessed 02:54, 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) = -3.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.46 (Adapted Stein & Brown method) Melting Pt (deg C): 300.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.67E-010 (Modified Grain method) Subcooled liquid VP: 3.21E-007 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): 7.966e+005 log Kow used: -3.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.39E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.066E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.67 (KowWin est) Log Kaw used: -12.010 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.340 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0516 Biowin2 (Non-Linear Model) : 0.9733 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2586 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0887 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6796 Biowin6 (MITI Non-Linear Model): 0.6256 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3415 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): 4.28E-005 Pa (3.21E-007 mm Hg) Log Koa (Koawin est ): 8.340 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0701 Octanol/air (Koa) model: 5.37E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.717 Mackay model : 0.849 Octanol/air (Koa) model: 0.00428 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.6005 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.499 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.783 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 23.42 Log Koc: 1.370 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: -3.67 (estimated) Volatilization from Water: Henry LC: 2.39E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.101E+010 hours (1.292E+009 days) Half-Life from Model Lake : 3.383E+011 hours (1.409E+010 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 6.16e-006 3 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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