Found 89 results

Search term: MF = 'C_{14}H_{11}N_{5}O_{6}'
ChemSpider 2D Image | N-(4-Ethoxyphenyl)-5,7-dinitro-2,1,3-benzoxadiazol-4-amine | C14H11N5O6

N-(4-Ethoxyphenyl)-5,7-dinitro-2,1,3-benzoxadiazol-4-amine

  • Molecular FormulaC14H11N5O6
  • Average mass345.267 Da
  • Monoisotopic mass345.070923 Da
  • ChemSpider ID2353206

More details:

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

2,1,3-Benzoxadiazol-4-amine, N-(4-ethoxyphenyl)-5,7-dinitro- [ACD/Index Name]
N-(4-Ethoxyphenyl)-5,7-dinitro-2,1,3-benzoxadiazol-4-amin [German] [ACD/IUPAC Name]
N-(4-Ethoxyphenyl)-5,7-dinitro-2,1,3-benzoxadiazol-4-amine [ACD/IUPAC Name]
N-(4-Éthoxyphényl)-5,7-dinitro-2,1,3-benzoxadiazol-4-amine [French] [ACD/IUPAC Name]
(5,7-Dinitro-benzo[1,2,5]oxadiazol-4-yl)-(4-ethoxy-phenyl)-amine
121782-81-8 [RN]
4-(4-ethoxyanilino)-5,7-bisnitro-2,1,3-benzoxadiazole
AC1MJTNU
AC1Q37RJ
AGN-PC-0KP7FC
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/34867040 [DBID]
BAS 00291610 [DBID]
ZINC04420862 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 522.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.6±3.0 kJ/mol
    Flash Point: 269.9±32.9 °C
    Index of Refraction: 1.702
    Molar Refractivity: 86.4±0.3 cm3
    #H bond acceptors: 11
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 4.06
    ACD/LogD (pH 5.5): 3.32
    ACD/BCF (pH 5.5): 196.51
    ACD/KOC (pH 5.5): 1524.81
    ACD/LogD (pH 7.4): 3.32
    ACD/BCF (pH 7.4): 196.51
    ACD/KOC (pH 7.4): 1524.81
    Polar Surface Area: 152 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 74.0±3.0 dyne/cm
    Molar Volume: 223.0±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-010  (Modified Grain method)
    Subcooled liquid VP: 2.65E-008 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):  0.5458
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2171 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.63E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.214E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -11.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1287
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9039  (months      )
   Biowin4 (Primary Survey Model) :   3.1016  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5618
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2226
 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):  3.53E-006 Pa (2.65E-008 mm Hg)
  Log Koa (Koawin est  ): 16.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.849 
       Octanol/air (Koa) model:  3.76E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.0350 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.958 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2287
      Log Koc:  3.359 

 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 = 2.982 (BCF = 959.2)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  9.63E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.13E+010  hours   (4.707E+008 days)
    Half-Life from Model Lake : 1.232E+011  hours   (5.135E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       1.92e-005       1.92         1000       
   Water     6.93            1.44e+003    1000       
   Soil      80.1            2.88e+003    1000       
   Sediment  13              1.3e+004     0          
     Persistence Time: 3.28e+003 hr

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