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ChemSpider 2D Image | 2-[4-(4-Fluorophenoxy)-3-nitrophenyl]-5-methyl-1,3,4-oxadiazole | C15H10FN3O4

2-[4-(4-Fluorophenoxy)-3-nitrophenyl]-5-methyl-1,3,4-oxadiazole

  • Molecular FormulaC15H10FN3O4
  • Average mass315.256 Da
  • Monoisotopic mass315.065521 Da
  • ChemSpider ID705969

More details:

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

1,3,4-Oxadiazole, 2-[4-(4-fluorophenoxy)-3-nitrophenyl]-5-methyl- [ACD/Index Name]
2-[4-(4-Fluorophenoxy)-3-nitrophenyl]-5-methyl-1,3,4-oxadiazole [ACD/IUPAC Name]
2-[4-(4-Fluorophénoxy)-3-nitrophényl]-5-méthyl-1,3,4-oxadiazole [French] [ACD/IUPAC Name]
2-[4-(4-Fluorphenoxy)-3-nitrophenyl]-5-methyl-1,3,4-oxadiazol [German] [ACD/IUPAC Name]
1-(4-fluorophenoxy)-4-(5-methyl(1,3,4-oxadiazol-2-yl))-2-nitrobenzene
2-[4-(4-Fluoro-phenoxy)-3-nitro-phenyl]-5-methyl-[1,3,4]oxadiazole
431927-08-1 [RN]
AC1LFPCB
AGN-PC-0JWCJW
AKOS003647301
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00316768 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 438.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.8±3.0 kJ/mol
    Flash Point: 219.0±31.5 °C
    Index of Refraction: 1.595
    Molar Refractivity: 77.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.68
    ACD/LogD (pH 5.5): 2.60
    ACD/BCF (pH 5.5): 55.90
    ACD/KOC (pH 5.5): 620.02
    ACD/LogD (pH 7.4): 2.60
    ACD/BCF (pH 7.4): 55.90
    ACD/KOC (pH 7.4): 620.02
    Polar Surface Area: 94 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 53.7±3.0 dyne/cm
    Molar Volume: 226.9±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88E-009  (Modified Grain method)
    Subcooled liquid VP: 2.39E-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):  31.07
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.6621 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.180E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -9.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3310
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7930  (months      )
   Biowin4 (Primary Survey Model) :   3.3066  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1018
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2397
 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):  3.19E-005 Pa (2.39E-007 mm Hg)
  Log Koa (Koawin est  ): 11.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0941 
       Octanol/air (Koa) model:  0.0743 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.773 
       Mackay model           :  0.883 
       Octanol/air (Koa) model:  0.856 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.3770 E-12 cm3/molecule-sec
      Half-Life =     1.677 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.127 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.828 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.761E+004
      Log Koc:  4.246 

 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 = 1.209 (BCF = 16.18)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.26E+007  hours   (1.775E+006 days)
    Half-Life from Model Lake : 4.648E+008  hours   (1.937E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       0.000822        40.2         1000       
   Water     14.9            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  0.123           1.3e+004     0          
     Persistence Time: 2.35e+003 hr

    Click to predict properties on the Chemicalize site


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