ChemSpider 2D Image | N-[5-(5-Methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-nitro-2-furamide | C20H15N3O6

N-[5-(5-Methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-nitro-2-furamide

  • Molecular FormulaC20H15N3O6
  • Average mass393.350 Da
  • Monoisotopic mass393.096100 Da
  • ChemSpider ID1053616

More details:

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

2-Furancarboxamide, N-[5-(5-methoxy-2-benzoxazolyl)-2-methylphenyl]-5-nitro- [ACD/Index Name]
N-[5-(5-Methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-nitro-2-furamid [German] [ACD/IUPAC Name]
N-[5-(5-Methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-nitro-2-furamide [ACD/IUPAC Name]
N-[5-(5-Méthoxy-1,3-benzoxazol-2-yl)-2-méthylphényl]-5-nitro-2-furamide [French] [ACD/IUPAC Name]
5-Nitro-furan-2-carboxylic acid [5-(5-methoxy-benzooxazol-2-yl)-2-methyl-phenyl]-amide
5-nitro-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-furamide
712290-44-3 [RN]
AC1LNYH4
AGN-PC-0K2NFZ
AKOS000467658
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01065224 [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: 484.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.0±3.0 kJ/mol
    Flash Point: 247.0±28.7 °C
    Index of Refraction: 1.669
    Molar Refractivity: 104.0±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.48
    ACD/LogD (pH 5.5): 3.43
    ACD/BCF (pH 5.5): 238.98
    ACD/KOC (pH 5.5): 1748.45
    ACD/LogD (pH 7.4): 3.44
    ACD/BCF (pH 7.4): 241.63
    ACD/KOC (pH 7.4): 1767.78
    Polar Surface Area: 123 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 60.2±3.0 dyne/cm
    Molar Volume: 278.6±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-013  (Modified Grain method)
    Subcooled liquid VP: 5.91E-011 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):  2.568
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25219 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.124E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -15.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6520
   Biowin2 (Non-Linear Model)     :   0.6061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9731  (months      )
   Biowin4 (Primary Survey Model) :   3.3859  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2162
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9826
 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):  7.88E-009 Pa (5.91E-011 mm Hg)
  Log Koa (Koawin est  ): 19.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  381 
       Octanol/air (Koa) model:  3.03E+006 
   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 =  61.6018 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.084 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  6.076E+004
      Log Koc:  4.784 

 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 = 1.759 (BCF = 57.45)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.782E+014  hours   (1.576E+013 days)
    Half-Life from Model Lake : 4.126E+015  hours   (1.719E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       4.09e-007       4.17         1000       
   Water     9.96            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.395           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

    Click to predict properties on the Chemicalize site


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