ChemSpider 2D Image | 2-(4-Nitro-imidazol-1-yl)-1-phenyl-ethanone | C11H9N3O3

2-(4-Nitro-imidazol-1-yl)-1-phenyl-ethanone

  • Molecular FormulaC11H9N3O3
  • Average mass231.208 Da
  • Monoisotopic mass231.064392 Da
  • ChemSpider ID595470

More details:

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

2-(4-Nitro-1H-imidazol-1-yl)-1-phenylethanon [German] [ACD/IUPAC Name]
2-(4-Nitro-1H-imidazol-1-yl)-1-phenylethanone [ACD/IUPAC Name]
2-(4-Nitro-1H-imidazol-1-yl)-1-phényléthanone [French] [ACD/IUPAC Name]
2-(4-Nitro-imidazol-1-yl)-1-phenyl-ethanone
Ethanone, 2-(4-nitro-1H-imidazol-1-yl)-1-phenyl- [ACD/Index Name]
2-(4-nitro-1{H}-imidazol-1-yl)-1-phenylethanone
2-(4-Nitro-1H-imidazol-1-yl)-1-phenyl-1-ethanone
2-(4-NITRO-1H-IMIDAZOL-1-YL)-1-PHENYLETHAN-1-ONE
2-(4-NITROIMIDAZOL-1-YL)-1-PHENYLETHANONE
2-(4-nitroimidazolyl)-1-phenylethan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00615866 [DBID]
EU-0017584 [DBID]
ZERO/001969 [DBID]
ZINC00049637 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 484.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 247.0±23.2 °C
Index of Refraction: 1.641
Molar Refractivity: 61.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.45
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 6.61
ACD/KOC (pH 5.5): 134.49
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 6.61
ACD/KOC (pH 7.4): 134.49
Polar Surface Area: 81 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 59.5±7.0 dyne/cm
Molar Volume: 170.9±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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-007  (Modified Grain method)
    Subcooled liquid VP: 5E-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):  1016
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3214.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.21E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.629E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -8.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.024
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4674
   Biowin2 (Non-Linear Model)     :   0.1920
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5182  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3884  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0614
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1937
 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):  0.000667 Pa (5E-006 mm Hg)
  Log Koa (Koawin est  ): 10.024
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0045 
       Octanol/air (Koa) model:  0.00259 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.14 
       Mackay model           :  0.265 
       Octanol/air (Koa) model:  0.172 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.9772 E-12 cm3/molecule-sec
      Half-Life =     1.533 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.396 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.202 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  131.9
      Log Koc:  2.120 

 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 = -0.566 (BCF = 0.2715)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.21E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.115E+007  hours   (8.811E+005 days)
    Half-Life from Model Lake : 2.307E+008  hours   (9.612E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.000622        36.8         1000       
   Water     37.1            900          1000       
   Soil      62.8            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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