ChemSpider 2D Image | L-BALENINE | C10H16N4O3

L-BALENINE

  • Molecular FormulaC10H16N4O3
  • Average mass240.259 Da
  • Monoisotopic mass240.122238 Da
  • ChemSpider ID2338306

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-Méthyl-L-histidinate de 3-aminopropanoyle [French] [ACD/IUPAC Name]
331-38-4 [RN]
3-Aminopropanoyl 1-methyl-L-histidinate [ACD/IUPAC Name]
3-Aminopropanoyl-1-methyl-L-histidinat [German] [ACD/IUPAC Name]
L-BALENINE
3-AMINOPROPANOYL (2S)-2-AMINO-3-(1-METHYL-1H-IMIDAZOL-4-YL)PROPANOATE
3-AMINOPROPANOYL (2S)-2-AMINO-3-(1-METHYLIMIDAZOL-4-YL)PROPANOATE
501-11-1 [RN]
N(β)-Alanyl-1-methyl-histidine

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

EPA Pesticide Chemical Code 079011 [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: 456.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 230.1±28.7 °C
Index of Refraction: 1.602
Molar Refractivity: 59.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -2.02
ACD/LogD (pH 5.5): -5.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 113 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 55.9±7.0 dyne/cm
Molar Volume: 174.4±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) =  -2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-006  (Modified Grain method)
    Subcooled liquid VP: 3.59E-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: -2.29 (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
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.409E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.29  (KowWin est)
  Log Kaw used:  -12.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.897
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9955
   Biowin2 (Non-Linear Model)     :   0.9164
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6422  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5191  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0732
   Biowin6 (MITI Non-Linear Model):   0.0165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6846
 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):  0.00479 Pa (3.59E-005 mm Hg)
  Log Koa (Koawin est  ): 9.897
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000627 
       Octanol/air (Koa) model:  0.00194 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0221 
       Mackay model           :  0.0477 
       Octanol/air (Koa) model:  0.134 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.6590 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.852 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0349 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.91
      Log Koc:  1.277 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.596E+003  L/mol-sec
  Kb Half-Life at pH 8:       2.064  minutes
  Kb Half-Life at pH 7:      20.643  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.708E+010  hours   (2.378E+009 days)
    Half-Life from Model Lake : 6.227E+011  hours   (2.594E+010 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       2.29e-007       1.7          1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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