ChemSpider 2D Image | 2-(3-Nitrophenyl)nicotinaldehyde | C12H8N2O3

2-(3-Nitrophenyl)nicotinaldehyde

  • Molecular FormulaC12H8N2O3
  • Average mass228.204 Da
  • Monoisotopic mass228.053497 Da
  • ChemSpider ID2045242

More details:

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

2-(3-Nitrophenyl)nicotinaldehyd [German] [ACD/IUPAC Name]
2-(3-Nitrophenyl)nicotinaldehyde [ACD/IUPAC Name]
2-(3-Nitrophényl)nicotinaldéhyde [French] [ACD/IUPAC Name]
289469-76-7 [RN]
3-Pyridinecarboxaldehyde, 2-(3-nitrophenyl)- [ACD/Index Name]
2-(3-nitrophenyl)pyridine-3-carbaldehyde
MFCD06659612 [MDL number]
nitrophenylnicotinaldehyde

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

ZINC03884530 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 425.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.0±3.0 kJ/mol
    Flash Point: 211.2±27.3 °C
    Index of Refraction: 1.646
    Molar Refractivity: 62.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.70
    ACD/LogD (pH 5.5): 2.01
    ACD/BCF (pH 5.5): 19.98
    ACD/KOC (pH 5.5): 296.83
    ACD/LogD (pH 7.4): 2.01
    ACD/BCF (pH 7.4): 19.98
    ACD/KOC (pH 7.4): 296.90
    Polar Surface Area: 76 Å2
    Polarizability: 24.7±0.5 10-24cm3
    Surface Tension: 59.1±3.0 dyne/cm
    Molar Volume: 171.4±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.95E-007  (Modified Grain method)
    Subcooled liquid VP: 1.73E-005 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):  202.6
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3054.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-012  atm-m3/mole
   Group Method:   2.08E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.475E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -9.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.762
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4639
   Biowin2 (Non-Linear Model)     :   0.9428
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3334  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5880  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2811
   Biowin6 (MITI Non-Linear Model):   0.0342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7176
 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):  0.00231 Pa (1.73E-005 mm Hg)
  Log Koa (Koawin est  ): 11.762
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0013 
       Octanol/air (Koa) model:  0.142 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0449 
       Mackay model           :  0.0942 
       Octanol/air (Koa) model:  0.919 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.3299 E-12 cm3/molecule-sec
      Half-Life =     0.617 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.406 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0696 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1453
      Log Koc:  3.162 

 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 = 0.920 (BCF = 8.31)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.252E+007  hours   (1.772E+006 days)
    Half-Life from Model Lake : 4.639E+008  hours   (1.933E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       0.000204        14.8         1000       
   Water     21.3            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  0.093           8.1e+003     0          
     Persistence Time: 1.47e+003 hr

    Click to predict properties on the Chemicalize site


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