ChemSpider 2D Image | 3-(3-Nitro-5-phenoxyphenoxy)pyridine | C17H12N2O4

3-(3-Nitro-5-phenoxyphenoxy)pyridine

  • Molecular FormulaC17H12N2O4
  • Average mass308.288 Da
  • Monoisotopic mass308.079712 Da
  • ChemSpider ID545443

More details:

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

3-(3-Nitro-5-phenoxyphenoxy)pyridin [German] [ACD/IUPAC Name]
3-(3-Nitro-5-phenoxyphenoxy)pyridine [ACD/IUPAC Name]
3-(3-Nitro-5-phenoxy-phenoxy)-pyridine
3-(3-Nitro-5-phénoxyphénoxy)pyridine [French] [ACD/IUPAC Name]
Pyridine, 3-(3-nitro-5-phenoxyphenoxy)- [ACD/Index Name]
168839-59-6 [RN]
1-nitro-5-phenoxy-3-(3-pyridyloxy)benzene

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

BAS 00447732 [DBID]
EU-0026810 [DBID]
ZINC00255394 [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: 440.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.1±3.0 kJ/mol
Flash Point: 220.4±28.7 °C
Index of Refraction: 1.629
Molar Refractivity: 83.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.69
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1214.71
ACD/KOC (pH 5.5): 5570.50
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 1249.91
ACD/KOC (pH 7.4): 5731.90
Polar Surface Area: 77 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 54.1±3.0 dyne/cm
Molar Volume: 235.7±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-008  (Modified Grain method)
    Subcooled liquid VP: 8.68E-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):  0.4046
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.889 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-011  atm-m3/mole
   Group Method:   1.38E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.875E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -9.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5331
   Biowin2 (Non-Linear Model)     :   0.6857
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0399  (months      )
   Biowin4 (Primary Survey Model) :   3.4350  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0630
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6921
 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):  0.000116 Pa (8.68E-007 mm Hg)
  Log Koa (Koawin est  ): 13.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0259 
       Octanol/air (Koa) model:  24.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.484 
       Mackay model           :  0.675 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5196 E-12 cm3/molecule-sec
      Half-Life =     1.938 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.254 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.579 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.598E+004
      Log Koc:  4.663 

 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 = 2.946 (BCF = 882.7)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.449E+006  hours   (3.104E+005 days)
    Half-Life from Model Lake : 8.127E+007  hours   (3.386E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       0.00131         46.5         1000       
   Water     7.09            1.44e+003    1000       
   Soil      81              2.88e+003    1000       
   Sediment  11.9            1.3e+004     0          
     Persistence Time: 3.24e+003 hr

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