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Search term: 191723-64-5 (Found by approved synonym)
ChemSpider 2D Image | H-His-AMC | C16H16N4O3

H-His-AMC

  • Molecular FormulaC16H16N4O3
  • Average mass312.323 Da
  • Monoisotopic mass312.122253 Da
  • ChemSpider ID5378885

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

191723-64-5 [RN]
1H-Imidazole-5-propanamide, α-amino-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-, (αS)- [ACD/Index Name]
H-His-AMC
N-(4-Methyl-2-oxo-2H-chromen-7-yl)-L-histidinamid [German] [ACD/IUPAC Name]
N-(4-Methyl-2-oxo-2H-chromen-7-yl)-L-histidinamide [ACD/IUPAC Name]
N-(4-Méthyl-2-oxo-2H-chromén-7-yl)-L-histidinamide [French] [ACD/IUPAC Name]
(2S)-2-amino-3-(1H-imidazol-4-yl)-N-(4-methyl-2-oxo-2H-chromen-7-yl)propanamide
(2S)-2-amino-3-(1H-imidazol-4-yl)-N-(4-methyl-2-oxochromen-7-yl)propanamide
(2S)-2-AMINO-3-(1H-IMIDAZOL-5-YL)-N-(4-METHYL-2-OXO-2H-CHROMEN-7-YL)PROPANAMIDE
(2S)-2-amino-3-(1H-imidazol-5-yl)-N-(4-methyl-2-oxochromen-7-yl)propanamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 696.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.9±3.0 kJ/mol
    Flash Point: 374.8±31.5 °C
    Index of Refraction: 1.684
    Molar Refractivity: 83.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.13
    ACD/LogD (pH 5.5): -1.70
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.21
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 21.61
    Polar Surface Area: 110 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 75.9±3.0 dyne/cm
    Molar Volume: 221.0±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) =  0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-014  (Modified Grain method)
    Subcooled liquid VP: 1.74E-011 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):  289.7
       log Kow used: 0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26020 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.922E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.29  (KowWin est)
  Log Kaw used:  -16.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1917
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5446  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8063  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2279
   Biowin6 (MITI Non-Linear Model):   0.0466
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3005
 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):  2.32E-009 Pa (1.74E-011 mm Hg)
  Log Koa (Koawin est  ): 16.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E+003 
       Octanol/air (Koa) model:  6.12E+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 = 173.3312 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.741 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   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    :  315.7
      Log Koc:  2.499 

 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: 0.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.417E+014  hours   (2.257E+013 days)
    Half-Life from Model Lake :  5.91E+015  hours   (2.462E+014 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       2.55e-006       0.854        1000       
   Water     45.2            900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 990 hr

    Click to predict properties on the Chemicalize site


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