ChemSpider 2D Image | 3-Methoxy-4-[(5-nitro-2-pyridinyl)oxy]benzaldehyde | C13H10N2O5

3-Methoxy-4-[(5-nitro-2-pyridinyl)oxy]benzaldehyde

  • Molecular FormulaC13H10N2O5
  • Average mass274.229 Da
  • Monoisotopic mass274.058960 Da
  • ChemSpider ID767014

More details:

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

3-Methoxy-4-[(5-nitro-2-pyridinyl)oxy]benzaldehyd [German] [ACD/IUPAC Name]
3-Methoxy-4-[(5-nitro-2-pyridinyl)oxy]benzaldehyde [ACD/IUPAC Name]
3-Méthoxy-4-[(5-nitro-2-pyridinyl)oxy]benzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]- [ACD/Index Name]
357661-86-0 [RN]
3-Methoxy-4-(5-nitro-pyridin-2-yloxy)-benzaldehyde
3-methoxy-4-[(5-nitropyridin-2-yl)oxy]benzaldehyde
MFCD02107667 [MDL number]
VS-07604

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

BIM-0041515.P001 [DBID]
CBMicro_041428 [DBID]
ZINC00447741 [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: 434.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 216.7±28.7 °C
Index of Refraction: 1.623
Molar Refractivity: 70.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.65
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 8.38
ACD/KOC (pH 5.5): 159.36
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 8.38
ACD/KOC (pH 7.4): 159.36
Polar Surface Area: 94 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 200.8±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-007  (Modified Grain method)
    Subcooled liquid VP: 5.16E-006 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):  281.6
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3592.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.18E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.114E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -10.476  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.116
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7058
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1155  (months      )
   Biowin4 (Primary Survey Model) :   3.6758  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5268
   Biowin6 (MITI Non-Linear Model):   0.1067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0895
 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):  0.000688 Pa (5.16E-006 mm Hg)
  Log Koa (Koawin est  ): 12.116
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00436 
       Octanol/air (Koa) model:  0.321 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.136 
       Mackay model           :  0.259 
       Octanol/air (Koa) model:  0.962 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.3459 E-12 cm3/molecule-sec
      Half-Life =     0.406 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.872 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.197 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  425
      Log Koc:  2.628 

 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 = 0.560 (BCF = 3.635)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  8.18E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.185E+009  hours   (4.939E+007 days)
    Half-Life from Model Lake : 1.293E+010  hours   (5.388E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       8.46e-006       9.74         1000       
   Water     31.4            1.44e+003    1000       
   Soil      68.5            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.59e+003 hr

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