ChemSpider 2D Image | (2S)-2-Ammoniononanoate | C9H19NO2

(2S)-2-Ammoniononanoate

  • Molecular FormulaC9H19NO2
  • Average mass173.253 Da
  • Monoisotopic mass173.141586 Da
  • ChemSpider ID1266283

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2S)-2-aminononanoic acid
(2S)-2-Ammoniononanoat [German] [ACD/IUPAC Name]
(2S)-2-Ammoniononanoate [ACD/IUPAC Name]
(2S)-2-Ammoniononanoate [French] [ACD/IUPAC Name]
133444-84-5 [RN]
1-Octanaminium, 1-carboxy-, inner salt, (1S)- [ACD/Index Name]
Nonanoic acid,2-amino-, (2S)-
(2S)-2-AMINONONANOIC ACID|(2S)-2-AMINONONANOIC ACID
(2S)-2-Azaniumylnonanoate
(S)-2-amino-nonanoic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density:
    Boiling Point: 284.5±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 57.6±6.0 kJ/mol
    Flash Point: 125.9±22.6 °C
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.51
    ACD/LogD (pH 5.5): -0.45
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.45
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 68 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.26E-010  (Modified Grain method)
    Subcooled liquid VP: 4.94E-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):  550.5
       log Kow used: -0.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  518.32 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 :   8.17E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.764E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.04  (KowWin est)
  Log Kaw used:  -6.476  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0000
   Biowin2 (Non-Linear Model)     :   0.9844
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5037  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2957  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6574
   Biowin6 (MITI Non-Linear Model):   0.7049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7929
 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):  6.59E-005 Pa (4.94E-007 mm Hg)
  Log Koa (Koawin est  ): 6.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0455 
       Octanol/air (Koa) model:  6.7E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.622 
       Mackay model           :  0.785 
       Octanol/air (Koa) model:  5.36E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.5451 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.758 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.703 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  58.7
      Log Koc:  1.769 

 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: -0.04 (estimated)

 Volatilization from Water:
    Henry LC:  8.17E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.433E+004  hours   (3930 days)
    Half-Life from Model Lake : 1.029E+006  hours   (4.288E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.52            5.52         1000       
   Water     38.5            208          1000       
   Soil      61              416          1000       
   Sediment  0.0671          1.87e+003    0          
     Persistence Time: 295 hr

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