ChemSpider 2D Image | Methyl L-histidinate | C7H11N3O2

Methyl L-histidinate

  • Molecular FormulaC7H11N3O2
  • Average mass169.181 Da
  • Monoisotopic mass169.085129 Da
  • ChemSpider ID83857

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1499-46-3 [RN]
216-109-3 [EINECS]
L-Histidinate de méthyle [French] [ACD/IUPAC Name]
L-Histidine, methyl ester [ACD/Index Name]
methyl (2S)-2-amino-3-(1H-imidazol-4-yl)propanoate
methyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
Methyl L-histidinate [ACD/IUPAC Name]
Methyl-L-histidinat [German] [ACD/IUPAC Name]
(2S)-2-amino-3-(3H-imidazol-4-yl)propanoic acid methyl ester
(2S)-2-amino-3-(3H-imidazol-4-yl)propionic acid methyl ester
More...

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

9IHZ1723UE [DBID]
MFCD00012701 [DBID]
UNII:9IHZ1723UE [DBID]
UNII-9IHZ1723UE [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: 368.2±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.5±3.0 kJ/mol
Flash Point: 176.5±23.7 °C
Index of Refraction: 1.551
Molar Refractivity: 42.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.11
ACD/LogD (pH 5.5): -2.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.75
Polar Surface Area: 81 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 134.3±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) =  -0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.93E-006  (Modified Grain method)
    Subcooled liquid VP: 8.01E-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):  1e+006
       log Kow used: -0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.210E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.91  (KowWin est)
  Log Kaw used:  -8.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.049
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0497
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9151  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8074  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4963
   Biowin6 (MITI Non-Linear Model):   0.4597
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6272
 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):  0.0107 Pa (8.01E-005 mm Hg)
  Log Koa (Koawin est  ): 8.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000281 
       Octanol/air (Koa) model:  2.75E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.01 
       Mackay model           :  0.022 
       Octanol/air (Koa) model:  0.00219 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.7004 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.081 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.016 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.86
      Log Koc:  1.276 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.628E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.333  days   
  Kb Half-Life at pH 7:       4.746  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.831E+007  hours   (1.18E+006 days)
    Half-Life from Model Lake : 3.088E+008  hours   (1.287E+007 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       0.000639        2.16         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 578 hr

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