ChemSpider 2D Image | 1-[2-(4-Chloro-3-nitrophenyl)-1-hydroxy-4-methyl-1H-imidazol-5-yl]ethanone | C12H10ClN3O4

1-[2-(4-Chloro-3-nitrophenyl)-1-hydroxy-4-methyl-1H-imidazol-5-yl]ethanone

  • Molecular FormulaC12H10ClN3O4
  • Average mass295.678 Da
  • Monoisotopic mass295.035980 Da
  • ChemSpider ID3606907

More details:

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

1-[2-(4-Chlor-3-nitrophenyl)-1-hydroxy-4-methyl-1H-imidazol-5-yl]ethanon [German] [ACD/IUPAC Name]
1-[2-(4-Chloro-3-nitrophenyl)-1-hydroxy-4-methyl-1H-imidazol-5-yl]ethanone [ACD/IUPAC Name]
1-[2-(4-Chloro-3-nitrophényl)-1-hydroxy-4-méthyl-1H-imidazol-5-yl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[2-(4-chloro-3-nitrophenyl)-1-hydroxy-4-methyl-1H-imidazol-5-yl]- [ACD/Index Name]
1-[2-(4-chloro-3-nitrophenyl)-1-hydroxy-4-methyl-1H-imidazol-5-yl]ethan-1-one
1-[2-(4-CHLORO-3-NITROPHENYL)-3-HYDROXY-5-METHYLIMIDAZOL-4-YL]ETHANONE
5-acetyl-2-(4-chloro-3-nitrophenyl)-1-hydroxy-4-methylimidazole

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

A2873/0121063 [DBID]
ZINC02503838 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 543.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.3±3.0 kJ/mol
Flash Point: 282.5±32.9 °C
Index of Refraction: 1.666
Molar Refractivity: 71.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.22
ACD/KOC (pH 5.5): 350.70
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.27
ACD/KOC (pH 7.4): 337.53
Polar Surface Area: 101 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 59.4±7.0 dyne/cm
Molar Volume: 191.8±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.77E-011  (Modified Grain method)
    Subcooled liquid VP: 7.46E-009 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):  97.39
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7278.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.503E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1808
   Biowin2 (Non-Linear Model)     :   0.0037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0722  (months      )
   Biowin4 (Primary Survey Model) :   3.0567  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1647
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9098
 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):  9.95E-007 Pa (7.46E-009 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.02 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.5005 E-12 cm3/molecule-sec
      Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.516 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  545.7
      Log Koc:  2.737 

 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 = 0.025 (BCF = 1.059)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.5E-013 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.874E+009  hours   (1.197E+008 days)
    Half-Life from Model Lake : 3.135E+010  hours   (1.306E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       0.000405        7.03         1000       
   Water     22.5            1.44e+003    1000       
   Soil      77.4            2.88e+003    1000       
   Sediment  0.0923          1.3e+004     0          
     Persistence Time: 1.92e+003 hr

Click to predict properties on the Chemicalize site


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