ChemSpider 2D Image | 1-{4-[2-Nitro-4-(2-quinoxalinyl)phenoxy]phenyl}-1-propanone | C23H17N3O4

1-{4-[2-Nitro-4-(2-quinoxalinyl)phenoxy]phenyl}-1-propanone

  • Molecular FormulaC23H17N3O4
  • Average mass399.399 Da
  • Monoisotopic mass399.121918 Da
  • ChemSpider ID959476

More details:

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

1-[4-(2-Nitro-4-quinoxalin-2-yl-phenoxy)-phenyl]-propan-1-one
1-{4-[2-Nitro-4-(2-quinoxalinyl)phenoxy]phenyl}-1-propanone [ACD/IUPAC Name]
1-{4-[2-Nitro-4-(2-quinoxalinyl)phénoxy]phényl}-1-propanone [French] [ACD/IUPAC Name]
1-{4-[2-nitro-4-(quinoxalin-2-yl)phenoxy]phenyl}propan-1-one
1-{4-[4-(2-Chinoxalinyl)-2-nitrophenoxy]phenyl}-1-propanon [German] [ACD/IUPAC Name]
1-Propanone, 1-[4-[2-nitro-4-(2-quinoxalinyl)phenoxy]phenyl]- [ACD/Index Name]
1-[4-(2-nitro-4-quinoxalin-2-ylphenoxy)phenyl]propan-1-one
355400-50-9 [RN]

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

BAS 01860078 [DBID]
ZINC00868207 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 573.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.0±3.0 kJ/mol
    Flash Point: 300.9±30.1 °C
    Index of Refraction: 1.657
    Molar Refractivity: 112.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.12
    ACD/LogD (pH 5.5): 4.46
    ACD/BCF (pH 5.5): 1442.55
    ACD/KOC (pH 5.5): 6351.90
    ACD/LogD (pH 7.4): 4.46
    ACD/BCF (pH 7.4): 1442.55
    ACD/KOC (pH 7.4): 6351.90
    Polar Surface Area: 98 Å2
    Polarizability: 44.6±0.5 10-24cm3
    Surface Tension: 58.2±3.0 dyne/cm
    Molar Volume: 305.7±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-012  (Modified Grain method)
    Subcooled liquid VP: 3.13E-010 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):  0.4074
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49524 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.56E-015  atm-m3/mole
   Group Method:   6.43E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.522E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -12.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.819
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3911
   Biowin2 (Non-Linear Model)     :   0.0330
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0663  (months      )
   Biowin4 (Primary Survey Model) :   3.2180  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2023
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7906
 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):  4.17E-008 Pa (3.13E-010 mm Hg)
  Log Koa (Koawin est  ): 16.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  71.9 
       Octanol/air (Koa) model:  1.62E+004 
   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 =   7.6280 E-12 cm3/molecule-sec
      Half-Life =     1.402 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.826 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    :  7.417E+004
      Log Koc:  4.870 

 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 = 1.606 (BCF = 40.41)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  4.56E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.566E+011  hours   (1.069E+010 days)
    Half-Life from Model Lake : 2.799E+012  hours   (1.166E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       0.0001          33.6         1000       
   Water     8.37            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  3.13            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

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