ChemSpider 2D Image | 1-Methylhistamine | C6H11N3

1-Methylhistamine

  • Molecular FormulaC6H11N3
  • Average mass125.172 Da
  • Monoisotopic mass125.095299 Da
  • ChemSpider ID3488

More details:

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

1H-Imidazole-4-ethanamine, 1-methyl- [ACD/Index Name]
1-methyl-4-(b-aminoethyl)imidazole
1-Methyl-4-(β-aminoethyl)imidazole
1-Methylhistamine
2-(1-Methyl-1H-imidazol-4-yl)ethanamin [German] [ACD/IUPAC Name]
2-(1-Methyl-1H-imidazol-4-yl)ethanamine [ACD/IUPAC Name]
2-(1-Méthyl-1H-imidazol-4-yl)éthanamine [French] [ACD/IUPAC Name]
2-(1-Methyl-1H-imidazol-4-yl)ethylamine
4-(2-aminoethyl)-1-methyl-Imidazole
4-(2-Aminoethyl)-1-methylimidazole
More...

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

KCB81T4EOF [DBID]
BRN 0110757 [DBID]
C05127 [DBID]
CHEBI:29009 [DBID]
Chemistry 4235 [DBID]
Lopac0_000757 [DBID]
Lopac-M-4910 [DBID]
MFCD00037000 [DBID]
NCGC00015677-01 [DBID]
NSC 66736 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 296.7±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.7±3.0 kJ/mol
Flash Point: 133.2±20.4 °C
Index of Refraction: 1.565
Molar Refractivity: 36.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.97
ACD/LogD (pH 5.5): -3.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 44 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 42.1±7.0 dyne/cm
Molar Volume: 111.8±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) =  -0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00211  (Modified Grain method)
    Subcooled liquid VP: 0.00611 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: -0.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7325e+005 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 :   1.21E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.475E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.18  (KowWin est)
  Log Kaw used:  -6.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8965
   Biowin2 (Non-Linear Model)     :   0.9487
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8721  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6419  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3836
   Biowin6 (MITI Non-Linear Model):   0.3083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6471
 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):  0.815 Pa (0.00611 mm Hg)
  Log Koa (Koawin est  ): 6.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.68E-006 
       Octanol/air (Koa) model:  3.28E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000133 
       Mackay model           :  0.000295 
       Octanol/air (Koa) model:  2.62E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.4234 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.048 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000214 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  68.29
      Log Koc:  1.834 

 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: -0.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.414E+004  hours   (2256 days)
    Half-Life from Model Lake : 5.907E+005  hours   (2.461E+004 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       0.143           2.1          1000       
   Water     43              360          1000       
   Soil      56.8            720          1000       
   Sediment  0.0791          3.24e+003    0          
     Persistence Time: 437 hr

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