ChemSpider 2D Image | 1-Isobutyl-2-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]-4,9-dioxo-4,9-dihydro-1H-naphtho[2,3-d]imidazol-3-ium | C24H22N3O5

1-Isobutyl-2-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]-4,9-dioxo-4,9-dihydro-1H-naphtho[2,3-d]imidazol-3-ium

  • Molecular FormulaC24H22N3O5
  • Average mass432.448 Da
  • Monoisotopic mass432.155396 Da
  • ChemSpider ID368832

  • Charge - Charge

More details:

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

1H-Naphth[2,3-d]imidazolium, 4,9-dihydro-2-methyl-1-(2-methylpropyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]-4,9-dioxo- [ACD/Index Name]
1-Isobutyl-2-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]-4,9-dioxo-4,9-dihydro-1H-naphtho[2,3-d]imidazol-3-ium [ACD/IUPAC Name]
1-Isobutyl-2-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]-4,9-dioxo-4,9-dihydro-1H-naphtho[2,3-d]imidazol-3-ium [German] [ACD/IUPAC Name]
1-Isobutyl-2-méthyl-3-[2-(4-nitrophényl)-2-oxoéthyl]-4,9-dioxo-4,9-dihydro-1H-naphto[2,3-d]imidazol-3-ium [French] [ACD/IUPAC Name]

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

AIDS125693 [DBID]
AIDS-125693 [DBID]
NCI60_041769 [DBID]
NSC80467 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 106 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-014  (Modified Grain method)
    Subcooled liquid VP: 8.34E-012 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):  0.002664
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013255 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.026E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -13.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3123
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9338  (months      )
   Biowin4 (Primary Survey Model) :   2.9817  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2496
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9619
 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):  1.11E-009 Pa (8.34E-012 mm Hg)
  Log Koa (Koawin est  ): 18.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.7E+003 
       Octanol/air (Koa) model:  5.65E+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 =  41.6106 E-12 cm3/molecule-sec
      Half-Life =     0.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.085 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.112E+004
      Log Koc:  4.614 

 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 = 2.395 (BCF = 248.4)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.877E+011  hours   (3.699E+010 days)
    Half-Life from Model Lake : 9.684E+012  hours   (4.035E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              80.90  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.20  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       0.00105         6.17         1000       
   Water     5.74            1.44e+003    1000       
   Soil      72.1            2.88e+003    1000       
   Sediment  22.2            1.3e+004     0          
     Persistence Time: 3.62e+003 hr

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