ChemSpider 2D Image | Acetylhistamine | C7H11N3O

Acetylhistamine

  • Molecular FormulaC7H11N3O
  • Average mass153.182 Da
  • Monoisotopic mass153.090210 Da
  • ChemSpider ID62805

More details:

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

(1E)-N-[2-(1H-Imidazol-5-yl)ethyl]ethanimidic acid [ACD/IUPAC Name]
(1E)-N-[2-(1H-Imidazol-5-yl)ethyl]ethanimidsäure [German] [ACD/IUPAC Name]
211-610-3 [EINECS]
673-49-4 [RN]
Acetamide, N-[2-(1H-imidazol-4-yl)ethyl]- [ACD/Index Name]
acetamide, N-[2-(1H-imidazol-5-yl)ethyl]-
Acetylhistamine
Acide (1E)-N-[2-(1H-imidazol-5-yl)éthyl]éthanimidique [French] [ACD/IUPAC Name]
Ethanimidic acid, N-[2-(1H-imidazol-5-yl)ethyl]-, (1E)- [ACD/Index Name]
MFCD00005209 [MDL number]
More...

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

858897_ALDRICH [DBID]
C05135 [DBID]
NSC 66356 [DBID]
NSC66356 [DBID]
ZINC00066106 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 421.6±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 208.8±29.3 °C
Index of Refraction: 1.576
Molar Refractivity: 42.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.28
ACD/LogD (pH 5.5): -2.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 61 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 43.9±7.0 dyne/cm
Molar Volume: 127.2±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) =  -0.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-007  (Modified Grain method)
    Subcooled liquid VP: 6.14E-006 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):  8408
       log Kow used: -0.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9364e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.952E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.43  (KowWin est)
  Log Kaw used:  -10.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9394
   Biowin2 (Non-Linear Model)     :   0.9837
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7316  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7636  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3936
   Biowin6 (MITI Non-Linear Model):   0.3903
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0980
 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):  0.000819 Pa (6.14E-006 mm Hg)
  Log Koa (Koawin est  ): 9.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00366 
       Octanol/air (Koa) model:  0.00122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.117 
       Mackay model           :  0.227 
       Octanol/air (Koa) model:  0.0889 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.9155 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.272 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.172 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.25
      Log Koc:  1.535 

 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: -0.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.96E+008  hours   (1.65E+007 days)
    Half-Life from Model Lake :  4.32E+009  hours   (1.8E+008 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       2.97e-005       2.54         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

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