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Search term: IMXBARJOGRGUNX-UHFFFAOYAI
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Inherent Properties, Identifiers and References
ChemSpider ID: 2845920
Empirical Formula: C16H13N3O3
Molecular Weight: 295.2927
Nominal Mass: 295 Da
Average Mass: 295.2927 Da
Monoisotopic Mass: 295.095691 Da
Systematic Name: 2-methyl-3-[(4-nitrophenoxy)methyl]quinoxaline
SMILES: [O-][N+](=O)c3ccc(OCc1nc2ccccc2nc1C)cc3
InChI: InChI=1/C16H13N3O3/c1-11-16(18-15-5-3-2-4-14(15)17-11)10-22-13-8-​6-12(7-9-13)19(20)21/h2-9H,10H2,1H3
InChIKey: IMXBARJOGRGUNX-UHFFFAOYAI
Std. InChI:
Std. InChIKey: -
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(Details...) ACD/Labs Predicted Properties
ACD/LogP: 3.22 # of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): 3.22 ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 5.5): 166.11 ACD/BCF (pH 7.4): 166.11
ACD/KOC (pH 5.5): 1351.98 ACD/KOC (pH 7.4): 1352
#H bond acceptors: 6 #H bond donors: 0
#Freely Rotating Bonds: 4 Polar Surface Area: 80.83 Å2
Index of Refraction: 1.665 Molar Refractivity: 82.81 cm3
Molar Volume: 222.8 cm3 Polarizability: 32.83 10-24cm3
Surface Tension: 60.4 dyne/cm Density: 1.325 g/cm3
Flash Point: 240.3 °C Enthalpy of Vaporization: 70.88 kJ/mol
Boiling Point: 473.8 °C at 760 mmHg Vapour Pressure: 1.09E-08 mmHg at 25°C
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-008  (Modified Grain method)
    Subcooled liquid VP: 7.18E-007 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):  8.59
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3545 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.92E-012  atm-m3/mole
   Group Method:   9.96E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.740E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -9.616  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.886
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4885
   Biowin2 (Non-Linear Model)     :   0.2957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2440  (months      )
   Biowin4 (Primary Survey Model) :   3.3219  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1072
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3425
 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):  9.57E-005 Pa (7.18E-007 mm Hg)
  Log Koa (Koawin est  ): 12.886
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0313 
       Octanol/air (Koa) model:  1.89 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.531 
       Mackay model           :  0.715 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.7461 E-12 cm3/molecule-sec
      Half-Life =     0.725 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.704 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.623 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.087E+004
      Log Koc:  4.036 

 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 = 1.818 (BCF = 65.74)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  5.92E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.7E+008  hours   (7.081E+006 days)
    Half-Life from Model Lake : 1.854E+009  hours   (7.725E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       7.39e-005       17.4         1000       
   Water     9.72            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.469           1.3e+004     0          
     Persistence Time: 2.77e+003 hr