ChemSpider 2D Image | N-2-Naphthylhistidinamide | C16H16N4O

N-2-Naphthylhistidinamide

  • Molecular FormulaC16H16N4O
  • Average mass280.324 Da
  • Monoisotopic mass280.132416 Da
  • ChemSpider ID99637

More details:






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

1H-Imidazole-5-propanamide, α-amino-N-2-naphthalenyl- [ACD/Index Name]
231-052-4 [EINECS]
N-2-Naphthylhistidinamid [German] [ACD/IUPAC Name]
N-2-Naphthylhistidinamide [ACD/IUPAC Name]
N-2-Naphtylhistidinamide [French] [ACD/IUPAC Name]
N-naphthalen-2-ylhistidinamide
(2S)-2-amino-3-(1H-imidazol-5-yl)-N-naphthalen-2-ylpropanamide
19889-31-7 [RN]
2-amino-3-(1H-imidazol-4-yl)-N-(naphthalen-2-yl)propanamide
2-amino-3-(1H-imidazol-5-yl)-N-naphthalen-2-ylpropanamide
More...

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

KBio3_002797 [DBID]
SPBio_001503 [DBID]
Spectrum2_001492 [DBID]
Spectrum3_001938 [DBID]

    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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