ChemSpider 2D Image | MFCD00230594 | C11H9N3O2

MFCD00230594

  • Molecular FormulaC11H9N3O2
  • Average mass215.208 Da
  • Monoisotopic mass215.069473 Da
  • ChemSpider ID4753499
  • Double-bond stereo - Double-bond stereo


More details:






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

1H-Imidazole, 4-nitro-5-[(E)-2-phenylethenyl]- [ACD/Index Name]
4-nitro-5-[(E)-2-phenylethenyl]-1H-imidazole
4-Nitro-5-[(E)-2-phenylvinyl]-1H-imidazol [German] [ACD/IUPAC Name]
4-Nitro-5-[(E)-2-phenylvinyl]-1H-imidazole [ACD/IUPAC Name]
4-Nitro-5-[(E)-2-phénylvinyl]-1H-imidazole [French] [ACD/IUPAC Name]
5-nitro-4-[(E)-2-phenylethenyl]-1H-imidazole
MFCD00230594
1H-Imidazole, 4-nitro-5-(2-phenylethenyl)- [ACD/Index Name]
1H-IMIDAZOLE,4-NITRO-5-[(E)-2-PHENYLVINYL]-
4-Nitro-5-(2-phenylethenyl)-1H-imidazole
More...

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

ZERO/005449 [DBID]
ZINC04343052 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 480.9±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 244.7±22.9 °C
Index of Refraction: 1.737
Molar Refractivity: 62.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.24
ACD/KOC (pH 5.5): 232.84
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 11.90
ACD/KOC (pH 7.4): 194.50
Polar Surface Area: 75 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 69.9±3.0 dyne/cm
Molar Volume: 156.0±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) =  0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-015  (Modified Grain method)
    Subcooled liquid VP: 3.36E-013 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):  2.399e+004
       log Kow used: 0.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  415 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.41E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.281E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.21  (KowWin est)
  Log Kaw used:  -17.415  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7727
   Biowin2 (Non-Linear Model)     :   0.8504
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7434  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5407  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1213
   Biowin6 (MITI Non-Linear Model):   0.0640
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1031
 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):  4.48E-011 Pa (3.36E-013 mm Hg)
  Log Koa (Koawin est  ): 17.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.7E+004 
       Octanol/air (Koa) model:  1.04E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.4692 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  73.0692 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.960 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.757 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1031
      Log Koc:  3.013 

 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: 0.21 (estimated)

 Volatilization from Water:
    Henry LC:  9.41E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.149E+015  hours   (3.812E+014 days)
    Half-Life from Model Lake : 9.981E+016  hours   (4.159E+015 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       5.89e-006       1.4          1000       
   Water     45.4            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 987 hr




                    

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