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ChemSpider 2D Image | 4-Methylhistamine | C6H11N3

4-Methylhistamine

  • Molecular FormulaC6H11N3
  • Average mass125.172 Da
  • Monoisotopic mass125.095299 Da
  • ChemSpider ID34368

More details:

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

1H-Imidazole-4-ethanamine, 5-methyl- [ACD/Index Name]
2-(4-methyl-1H-imidazol-5-yl)ethan-1-amine
2-(4-Methyl-1H-imidazol-5-yl)ethanamin [German] [ACD/IUPAC Name]
2-(4-Methyl-1H-imidazol-5-yl)ethanamine [ACD/IUPAC Name]
2-(4-Méthyl-1H-imidazol-5-yl)éthanamine [French] [ACD/IUPAC Name]
36507-31-0 [RN]
4-Methylhistamine
1H-Imidazo-4-ethanamine, 5-methyl-
2-(5-methyl-1H-imidazol-4-yl)ethan-1-amine
2-(5-Methyl-1H-imidazol-4-yl)-ethylamine
More...

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

54ST71P9EE [DBID]
UNII:54ST71P9EE [DBID]
UNII-54ST71P9EE [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: 345.0±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.9±3.0 kJ/mol
Flash Point: 189.3±10.9 °C
Index of Refraction: 1.558
Molar Refractivity: 36.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.46
ACD/LogD (pH 5.5): -4.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 55 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 113.7±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) =  -0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.91E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000452 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) =  3.5831e+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 :   6.25E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.303E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.18  (KowWin est)
  Log Kaw used:  -7.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9511
   Biowin2 (Non-Linear Model)     :   0.9706
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7973  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5734  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4164
   Biowin6 (MITI Non-Linear Model):   0.3452
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4504
 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):  0.0603 Pa (0.000452 mm Hg)
  Log Koa (Koawin est  ): 7.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.98E-005 
       Octanol/air (Koa) model:  6.35E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00179 
       Mackay model           :  0.00397 
       Octanol/air (Koa) model:  0.000508 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.7342 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.480 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00288 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  69.71
      Log Koc:  1.843 

 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:  6.25E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.048E+006  hours   (4.367E+004 days)
    Half-Life from Model Lake : 1.143E+007  hours   (4.764E+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       0.0142          2.96         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0717          3.24e+003    0          
     Persistence Time: 568 hr

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