ChemSpider 2D Image | D-3-Methylhistidine | C7H11N3O2

D-3-Methylhistidine

  • Molecular FormulaC7H11N3O2
  • Average mass169.181 Da
  • Monoisotopic mass169.085129 Da
  • ChemSpider ID5380983
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2R)-2-Ammonio-3-(1-methyl-1H-imidazol-5-yl)propanoat [German] [ACD/IUPAC Name]
(2R)-2-Ammonio-3-(1-methyl-1H-imidazol-5-yl)propanoate [ACD/IUPAC Name]
(2R)-2-Ammonio-3-(1-méthyl-1H-imidazol-5-yl)propanoate [French] [ACD/IUPAC Name]
(R)-2-Amino-3-(3-methyl-3H-imidazol-4-yl)-propionic acid
1H-Imidazole-5-ethanaminium, α-carboxy-1-methyl-, inner salt, (αR)- [ACD/Index Name]
3-Methyl-D-histidin [German] [ACD/IUPAC Name]
3-Methyl-D-histidine [ACD/IUPAC Name]
3-Méthyl-D-histidine [French] [ACD/IUPAC Name]
D-3-Methylhistidine
D-Histidine, 3-methyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02539727 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 415.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 70.4±3.0 kJ/mol
    Flash Point: 204.8±25.9 °C
    Index of Refraction: 1.613
    Molar Refractivity: 42.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -1.31
    ACD/LogD (pH 5.5): -4.08
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.40
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 81 Å2
    Polarizability: 16.9±0.5 10-24cm3
    Surface Tension: 55.4±7.0 dyne/cm
    Molar Volume: 122.7±7.0 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) =  -2.67
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  397.91  (Adapted Stein & Brown method)
        Melting Pt (deg C):  247.63  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.57E-008  (Modified Grain method)
        Subcooled liquid VP: 9.34E-006 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):  1.006e+005
           log Kow used: -2.67 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.7009e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines-acid
           Imidazoles-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.79E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.900E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -2.67  (KowWin est)
      Log Kaw used:  -10.136  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.466
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9482
       Biowin2 (Non-Linear Model)     :   0.9496
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.1395  (weeks       )
       Biowin4 (Primary Survey Model) :   3.9640  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3337
       Biowin6 (MITI Non-Linear Model):   0.1865
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6421
     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):  0.00125 Pa (9.34E-006 mm Hg)
      Log Koa (Koawin est  ): 7.466
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00241 
           Octanol/air (Koa) model:  7.18E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.08 
           Mackay model           :  0.162 
           Octanol/air (Koa) model:  0.000574 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 128.9031 E-12 cm3/molecule-sec
          Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.996 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.121 (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: -2.67 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.79E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.254E+008  hours   (1.773E+007 days)
        Half-Life from Model Lake : 4.641E+009  hours   (1.934E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.75  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       4.89e-005       1.99         1000       
       Water     39              360          1000       
       Soil      60.9            720          1000       
       Sediment  0.0713          3.24e+003    0          
         Persistence Time: 579 hr
    
    
    
    
                        

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