ChemSpider 2D Image | MFCD00051166 | C16H16N4O

MFCD00051166

  • Molecular FormulaC16H16N4O
  • Average mass280.324 Da
  • Monoisotopic mass280.132416 Da
  • ChemSpider ID599938

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1H-Imidazole-5-propanamide, α-amino-N-2-naphthalenyl-, (αS)- [ACD/Index Name]
231-052-4 [EINECS]
7424-15-9 [RN]
L-histidine 2-naphthylamide
L-Histidine β-naphthylamide
MFCD00051166
N-2-Naphthyl-L-histidinamid [German] [ACD/IUPAC Name]
N-2-Naphthyl-L-histidinamide [ACD/IUPAC Name]
N-2-Naphtyl-L-histidinamide [French] [ACD/IUPAC Name]
(2S)-2-amino-3-(1H-imidazol-4-yl)-N-(naphthalen-2-yl)propanamide
More...

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

H6759_SIGMA [DBID]
  • Miscellaneous

    • Chemical Class:

      An <stereo>L</stereo>-histidine derivative that is the amide obtained by formal condensation of the carboxy group of <stereo>L</stereo>-histidine with the amino group of 2-naphthylamine. ChEBI CHEBI:90447
      An L-histidine derivative that is the amide obtained by formal condensation of the carboxy group of L-histidine with the amino group of 2-naphthylamine. ChEBI CHEBI:90447

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

Density: 1.3±0.1 g/cm3
Boiling Point: 661.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.3±3.0 kJ/mol
Flash Point: 353.9±30.1 °C
Index of Refraction: 1.729
Molar Refractivity: 83.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.55
ACD/LogD (pH 5.5): -1.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 2.26
ACD/KOC (pH 7.4): 49.41
Polar Surface Area: 84 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 70.5±3.0 dyne/cm
Molar Volume: 209.4±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-012  (Modified Grain method)
    Subcooled liquid VP: 3.8E-010 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):  1025
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3159.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.24E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.398E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -14.423  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0327
   Biowin2 (Non-Linear Model)     :   0.9679
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4751  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6235  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0057
   Biowin6 (MITI Non-Linear Model):   0.0162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7010
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.07E-008 Pa (3.8E-010 mm Hg)
  Log Koa (Koawin est  ): 15.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  59.2 
       Octanol/air (Koa) model:  1.63E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 268.2888 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.705 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.437E+004
      Log Koc:  4.157 

 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 = 0.375 (BCF = 2.37)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  9.24E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.061E+013  hours   (4.42E+011 days)
    Half-Life from Model Lake : 1.157E+014  hours   (4.822E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       4.22e-006       0.957        1000       
   Water     34.8            900          1000       
   Soil      65.2            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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