ChemSpider 2D Image | NI3400000 | C5H6N2O

NI3400000

  • Molecular FormulaC5H6N2O
  • Average mass110.114 Da
  • Monoisotopic mass110.048012 Da
  • ChemSpider ID16257

More details:






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

1-(1H-Imidazol-1-yl)ethanon [German] [ACD/IUPAC Name]
1-(1H-Imidazol-1-yl)ethanone [ACD/IUPAC Name]
1-(1H-Imidazol-1-yl)éthanone [French] [ACD/IUPAC Name]
1-acetylimidazole
219-577-7 [EINECS]
2466-76-4 [RN]
Ethanone, 1-(1H-imidazol-1-yl)- [ACD/Index Name]
MFCD00005287 [MDL number]
N-Acetylimidazole
NI3400000
More...

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

ZMP8X1Y11G [DBID]
01194_FLUKA [DBID]
157864_ALDRICH [DBID]
BRN 0108425 [DBID]
C02560 [DBID]
CCRIS 6534 [DBID]
CHEBI:16984 [DBID]
UNII:ZMP8X1Y11G [DBID]
ZINC00388370 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 222.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.8±3.0 kJ/mol
Flash Point: 88.0±22.6 °C
Index of Refraction: 1.552
Molar Refractivity: 30.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.34
ACD/LogD (pH 5.5): -0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.18
ACD/LogD (pH 7.4): -0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.43
Polar Surface Area: 35 Å2
Polarizability: 12.2±0.5 10-24cm3
Surface Tension: 42.1±7.0 dyne/cm
Molar Volume: 96.1±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) =  -0.26
    Log Kow (Exper. database match) =  -0.34
       Exper. Ref:  Pomona (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00509  (Modified Grain method)
    MP  (exp database):  99-105 deg C
    Subcooled liquid VP: 0.0267 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):  2.121e+005
       log Kow used: -0.34 (expkow database)
       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:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.477E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.34  (exp database)
  Log Kaw used:  -4.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6951
   Biowin2 (Non-Linear Model)     :   0.8092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9558  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6889  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4096
   Biowin6 (MITI Non-Linear Model):   0.4321
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4702
 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):  3.56 Pa (0.0267 mm Hg)
  Log Koa (Koawin est  ): 3.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.43E-007 
       Octanol/air (Koa) model:  1.63E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.04E-005 
       Mackay model           :  6.74E-005 
       Octanol/air (Koa) model:  1.3E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.1020 E-12 cm3/molecule-sec
      Half-Life =     0.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.555 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.89E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.03
      Log Koc:  0.481 

 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: -0.34 (expkow database)

 Volatilization from Water:
    Henry LC:  1.69E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      364.6  hours   (15.19 days)
    Half-Life from Model Lake :       4066  hours   (169.4 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.992           7.11         1000       
   Water     48              360          1000       
   Soil      51              720          1000       
   Sediment  0.0881          3.24e+003    0          
     Persistence Time: 338 hr




                    

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