ChemSpider 2D Image | 2-[4-(2-Methoxyphenoxy)-3-nitrophenyl]quinoxaline | C21H15N3O4

2-[4-(2-Methoxyphenoxy)-3-nitrophenyl]quinoxaline

  • Molecular FormulaC21H15N3O4
  • Average mass373.362 Da
  • Monoisotopic mass373.106262 Da
  • ChemSpider ID1080656

More details:






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

2-[4-(2-Methoxyphenoxy)-3-nitrophenyl]chinoxalin [German] [ACD/IUPAC Name]
2-[4-(2-Methoxyphenoxy)-3-nitrophenyl]quinoxaline [ACD/IUPAC Name]
2-[4-(2-Méthoxyphénoxy)-3-nitrophényl]quinoxaline [French] [ACD/IUPAC Name]
Quinoxaline, 2-[4-(2-methoxyphenoxy)-3-nitrophenyl]- [ACD/Index Name]
1-(2-methoxyphenoxy)-2-nitro-4-quinoxalin-2-ylbenzene
2-[4-(2-methoxyphenoxy)-3-nitro-phenyl]quinoxaline
2-[4-(2-Methoxy-phenoxy)-3-nitro-phenyl]-quinoxaline
355400-55-4 [RN]
c21h15n3o4

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

ZINC01109954 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 528.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 273.4±30.1 °C
Index of Refraction: 1.664
Molar Refractivity: 104.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 532.80
ACD/KOC (pH 5.5): 3113.69
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 532.80
ACD/KOC (pH 7.4): 3113.69
Polar Surface Area: 90 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 57.6±3.0 dyne/cm
Molar Volume: 281.7±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-011  (Modified Grain method)
    Subcooled liquid VP: 2.33E-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):  0.7044
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25128 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-013  atm-m3/mole
   Group Method:   1.81E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.555E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -11.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5286
   Biowin2 (Non-Linear Model)     :   0.4243
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0882  (months      )
   Biowin4 (Primary Survey Model) :   3.3549  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0967
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2467
 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):  3.11E-007 Pa (2.33E-009 mm Hg)
  Log Koa (Koawin est  ): 15.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.66 
       Octanol/air (Koa) model:  536 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.6293 E-12 cm3/molecule-sec
      Half-Life =     0.518 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.222 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.99E+004
      Log Koc:  5.000 

 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 = 2.377 (BCF = 238)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.01E+010  hours   (4.209E+008 days)
    Half-Life from Model Lake : 1.102E+011  hours   (4.591E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.000306        12.4         1000       
   Water     8.5             1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.55            1.3e+004     0          
     Persistence Time: 2.92e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement