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Search term: MF = 'C_{21}H_{15}N_{5}O_{2}'
ChemSpider 2D Image | 6-Nitro-1-[(2-phenylimidazo[1,2-a]pyridin-3-yl)methyl]-1H-indazole | C21H15N5O2

6-Nitro-1-[(2-phenylimidazo[1,2-a]pyridin-3-yl)methyl]-1H-indazole

  • Molecular FormulaC21H15N5O2
  • Average mass369.376 Da
  • Monoisotopic mass369.122589 Da
  • ChemSpider ID3975801

More details:

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

1H-Indazole, 6-nitro-1-[(2-phenylimidazo[1,2-a]pyridin-3-yl)methyl]- [ACD/Index Name]
6-Nitro-1-[(2-phenylimidazo[1,2-a]pyridin-3-yl)methyl]-1H-indazol [German] [ACD/IUPAC Name]
6-Nitro-1-[(2-phenylimidazo[1,2-a]pyridin-3-yl)methyl]-1H-indazole [ACD/IUPAC Name]
6-Nitro-1-[(2-phénylimidazo[1,2-a]pyridin-3-yl)méthyl]-1H-indazole [French] [ACD/IUPAC Name]
853701-35-6 [RN]
WAY-323240

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.737
Molar Refractivity: 106.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 4.31
ACD/BCF (pH 5.5): 912.19
ACD/KOC (pH 5.5): 3616.29
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 2053.77
ACD/KOC (pH 7.4): 8141.93
Polar Surface Area: 81 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 62.9±7.0 dyne/cm
Molar Volume: 264.3±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  763.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  335.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-022  (Modified Grain method)
    Subcooled liquid VP: 8.25E-019 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):  2.017
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11472 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.968E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -23.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6993
   Biowin2 (Non-Linear Model)     :   0.3889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4027  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3182  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3479
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6314
 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):  1.1E-016 Pa (8.25E-019 mm Hg)
  Log Koa (Koawin est  ): 25.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.73E+010 
       Octanol/air (Koa) model:  1.2E+013 
   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 =  81.7983 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.569 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    :  9.545E+005
      Log Koc:  5.980 

 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 = 1.332 (BCF = 21.47)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.169E+021  hours   (2.154E+020 days)
    Half-Life from Model Lake : 5.639E+022  hours   (2.349E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       5.43e-006       3.14         1000       
   Water     14.8            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  0.158           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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