ChemSpider 2D Image | 4-(5-Nitro-pyridin-2-yloxy)-benzaldehyde oxime | C12H9N3O4

4-(5-Nitro-pyridin-2-yloxy)-benzaldehyde oxime

  • Molecular FormulaC12H9N3O4
  • Average mass259.218 Da
  • Monoisotopic mass259.059296 Da
  • ChemSpider ID4503140
  • Double-bond stereo - Double-bond stereo


More details:






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

(E)-N-Hydroxy-1-{4-[(5-nitro-2-pyridinyl)oxy]phenyl}methanimin [German] [ACD/IUPAC Name]
(E)-N-Hydroxy-1-{4-[(5-nitro-2-pyridinyl)oxy]phenyl}methanimine [ACD/IUPAC Name]
(E)-N-Hydroxy-1-{4-[(5-nitro-2-pyridinyl)oxy]phényl}méthanimine [French] [ACD/IUPAC Name]
(E)-N-hydroxy-1-{4-[(5-nitropyridin-2-yl)oxy]phenyl}methanimine
4-(5-Nitro-pyridin-2-yloxy)-benzaldehyde oxime
Benzaldehyde, 4-[(5-nitro-2-pyridinyl)oxy]-, oxime [ACD/Index Name]
(E)-N-({4-[(5-NITROPYRIDIN-2-YL)OXY]PHENYL}METHYLIDENE)HYDROXYLAMINE
(NE)-N-[[4-(5-nitropyridin-2-yl)oxyphenyl]methylidene]hydroxylamine
329001-36-7 [RN]
4-[(5-nitro-2-pyridinyl)oxy]benzaldehyde oxime

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

BAS 00688640 [DBID]
BIM-0003844.P001 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 407.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.6±3.0 kJ/mol
Flash Point: 200.5±25.9 °C
Index of Refraction: 1.631
Molar Refractivity: 66.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.25
ACD/KOC (pH 5.5): 320.65
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.23
ACD/KOC (pH 7.4): 320.40
Polar Surface Area: 101 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 58.4±7.0 dyne/cm
Molar Volume: 187.4±7.0 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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-009  (Modified Grain method)
    Subcooled liquid VP: 3.58E-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):  56.73
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1049 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.68E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.433E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -10.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.373
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2964
   Biowin2 (Non-Linear Model)     :   0.0711
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1844  (months      )
   Biowin4 (Primary Survey Model) :   3.4237  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0371
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8062
 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):  4.77E-006 Pa (3.58E-008 mm Hg)
  Log Koa (Koawin est  ): 13.373
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.628 
       Octanol/air (Koa) model:  5.79 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.5421 E-12 cm3/molecule-sec
      Half-Life =     1.635 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.71E+004
      Log Koc:  4.233 

 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 = 1.264 (BCF = 18.38)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.562E+009  hours   (1.067E+008 days)
    Half-Life from Model Lake : 2.794E+010  hours   (1.164E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       6.33e-005       39.2         1000       
   Water     14.1            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  0.133           1.3e+004     0          
     Persistence Time: 2.41e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement