ChemSpider 2D Image | Anserine | C10H16N4O3

Anserine

  • Molecular FormulaC10H16N4O3
  • Average mass240.259 Da
  • Monoisotopic mass240.122238 Da
  • ChemSpider ID100482
  • defined stereocentres - 1 of 1 defined stereocentres


More details:



Featured data source



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

(E)-N-(3-Amino-1-hydroxypropyliden)-3-methyl-L-histidin [German] [ACD/IUPAC Name]
(E)-N-(3-Amino-1-hydroxypropylidene)-3-methyl-L-histidine [ACD/IUPAC Name]
(E)-N-(3-Amino-1-hydroxypropylidène)-3-méthyl-L-histidine [French] [ACD/IUPAC Name]
209-545-0 [EINECS]
3-Methyl-N,a-(b-alanyl)-L-histidine
584-85-0 [RN]
Anserine [Wiki]
L-Anserine
L-Histidine, N-(3-amino-1-hydroxypropylidene)-3-methyl-, (E)- [ACD/Index Name]
L-Histidine, N-β-alanyl-3-methyl-
More...

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

C01262 [DBID]
CHEBI:18323 [DBID]
ZINC01532910 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 526.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.2±3.0 kJ/mol
Flash Point: 271.9±32.9 °C
Index of Refraction: 1.615
Molar Refractivity: 60.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -1.24
ACD/LogD (pH 5.5): -4.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 114 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 57.1±7.0 dyne/cm
Molar Volume: 173.1±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) =  -1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-012  (Modified Grain method)
    Subcooled liquid VP: 5.04E-009 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):  1.575e+004
       log Kow used: -1.26 (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-acid
       Imidazoles-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.93E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.222E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.26  (KowWin est)
  Log Kaw used:  -16.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1245
   Biowin2 (Non-Linear Model)     :   0.9902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9282  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0668  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3477
   Biowin6 (MITI Non-Linear Model):   0.1443
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1262
 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):  6.72E-007 Pa (5.04E-009 mm Hg)
  Log Koa (Koawin est  ): 15.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.46 
       Octanol/air (Koa) model:  416 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.8347 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.803 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.28
      Log Koc:  1.123 

 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: -1.26 (estimated)

 Volatilization from Water:
    Henry LC:  7.93E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.144E+015  hours   (4.768E+013 days)
    Half-Life from Model Lake : 1.248E+016  hours   (5.202E+014 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       8.04e-009       1.61         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form