ChemSpider 2D Image | Ac-Nle-Oh | C8H15NO3

Ac-Nle-Oh

  • Molecular FormulaC8H15NO3
  • Average mass173.210 Da
  • Monoisotopic mass173.105194 Da
  • ChemSpider ID5363076

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(S)-2-Acetamidohexanoic acid
15891-49-3 [RN]
Ac-Nle-Oh
L-Norleucine, N-acetyl- [ACD/Index Name]
N-Acetyl-DL-norleucine
N-Acetyl-L-norleucin [German] [ACD/IUPAC Name]
N-Acetyl-L-norleucine [ACD/IUPAC Name]
N-Acétyl-L-norleucine [French] [ACD/IUPAC Name]
Norleucine, N-acetyl-, L-
(2S)-2-acetamidohexanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00151961 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 378.3±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 68.8±6.0 kJ/mol
    Flash Point: 182.6±23.2 °C
    Index of Refraction: 1.460
    Molar Refractivity: 44.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.53
    ACD/LogD (pH 5.5): -1.88
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.33
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 66 Å2
    Polarizability: 17.5±0.5 10-24cm3
    Surface Tension: 38.6±3.0 dyne/cm
    Molar Volume: 161.5±3.0 cm3

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

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.21E-006  (Modified Grain method)
    Subcooled liquid VP: 9.91E-005 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):  1.077e+004
       log Kow used: 0.87 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3.6e+004 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN
     Water Sol (Exper. database match) =  7.84e+004 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0193e+005 mg/L
    Wat Sol (Exper. database match) =  36000.00
       Exper. Ref:  BEILSTEIN
    Wat Sol (Exper. database match) =  78400.00
       Exper. Ref:  BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.949E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -9.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0564
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4251  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4579  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6030
   Biowin6 (MITI Non-Linear Model):   0.6842
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1098
 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):  0.0132 Pa (9.91E-005 mm Hg)
  Log Koa (Koawin est  ): 10.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000227 
       Octanol/air (Koa) model:  0.00394 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00813 
       Mackay model           :  0.0178 
       Octanol/air (Koa) model:  0.239 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.6018 E-12 cm3/molecule-sec
      Half-Life =     0.608 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.292 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.013 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.819E+007  hours   (2.841E+006 days)
    Half-Life from Model Lake : 7.439E+008  hours   (3.1E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000391        14.6         1000       
   Water     31.8            208          1000       
   Soil      68.1            416          1000       
   Sediment  0.0587          1.87e+003    0          
     Persistence Time: 398 hr

    Click to predict properties on the Chemicalize site


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