ChemSpider 2D Image | Methylhistamine | C6H11N3

Methylhistamine

  • Molecular FormulaC6H11N3
  • Average mass125.172 Da
  • Monoisotopic mass125.095299 Da
  • ChemSpider ID888

More details:

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

1H-Imidazole-5-ethanamine, N-methyl- [ACD/Index Name]
2-(1H-Imidazol-4-yl)-N-methylethanamin [German] [ACD/IUPAC Name]
2-(1H-Imidazol-4-yl)-N-methylethanamine [ACD/IUPAC Name]
2-(1H-Imidazol-4-yl)-N-méthyléthanamine [French] [ACD/IUPAC Name]
673-50-7 [RN]
Methylhistamine
Nα-Methylhistamine
[2-(1H-imidazol-4-yl)ethyl](methyl)amine
[2-(1H-Imidazol-4-yl)-ethyl]-methyl-amine
[2-(1H-IMIDAZOL-5-YL)ETHYL](METHYL)AMINE
More...

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

Y7QR253130 [DBID]
NCGC00024660-01 [DBID]
NCGC00024660-02 [DBID]
NCGC00024660-03 [DBID]
PDSP1_000543 [DBID]
PDSP2_000541 [DBID]
Tocris-0573 [DBID]
UNII:Y7QR253130 [DBID]
UNII-Y7QR253130 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 309.1±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.0±3.0 kJ/mol
Flash Point: 140.8±20.9 °C
Index of Refraction: 1.526
Molar Refractivity: 36.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.78
ACD/LogD (pH 5.5): -4.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 41 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 119.1±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) =  -0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000184  (Modified Grain method)
    Subcooled liquid VP: 0.000788 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: -0.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4809e+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 :   1.24E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.030E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.26  (KowWin est)
  Log Kaw used:  -7.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.035
      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):  0.105 Pa (0.000788 mm Hg)
  Log Koa (Koawin est  ): 7.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.86E-005 
       Octanol/air (Koa) model:  2.66E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00103 
       Mackay model           :  0.00228 
       Octanol/air (Koa) model:  0.000213 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.5522 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.775 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00165 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  58.43
      Log Koc:  1.767 

 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: -0.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.283E+005  hours   (2.201E+004 days)
    Half-Life from Model Lake : 5.763E+006  hours   (2.401E+005 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       0.0256          1.55         1000       
   Water     39.7            360          1000       
   Soil      60.2            720          1000       
   Sediment  0.0731          3.24e+003    0          
     Persistence Time: 538 hr

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