ChemSpider 2D Image | Ethyl cyano(3-nitro-2-pyridinyl)acetate | C10H9N3O4

Ethyl cyano(3-nitro-2-pyridinyl)acetate

  • Molecular FormulaC10H9N3O4
  • Average mass235.196 Da
  • Monoisotopic mass235.059311 Da
  • ChemSpider ID2118983

More details:

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

2-Pyridineacetic acid, α-cyano-3-nitro-, ethyl ester [ACD/Index Name]
5236-72-6 [RN]
Cyano(3-nitro-2-pyridinyl)acétate d'éthyle [French] [ACD/IUPAC Name]
ethyl 2-cyano-2-(3-nitropyridin-2-yl)acetate
Ethyl cyano(3-nitro-2-pyridinyl)acetate [ACD/IUPAC Name]
Ethyl-cyan(3-nitro-2-pyridinyl)acetat [German] [ACD/IUPAC Name]
ethyl 2-cyano-2-(3-nitro-2-pyridinyl)acetate
ethyl cyano(3-nitropyridin-2-yl)acetate
MFCD00297906 [MDL number]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 406.3±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.8±3.0 kJ/mol
    Flash Point: 199.5±27.3 °C
    Index of Refraction: 1.555
    Molar Refractivity: 56.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.52
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area: 109 Å2
    Polarizability: 22.2±0.5 10-24cm3
    Surface Tension: 59.5±3.0 dyne/cm
    Molar Volume: 174.4±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) =  0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-006  (Modified Grain method)
    Subcooled liquid VP: 4.08E-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):  3642
       log Kow used: 0.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8301e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.03E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.541E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.28  (KowWin est)
  Log Kaw used:  -11.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.063
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6571
   Biowin2 (Non-Linear Model)     :   0.9859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3535  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5450  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2715
   Biowin6 (MITI Non-Linear Model):   0.0331
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1282
 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):  0.00544 Pa (4.08E-005 mm Hg)
  Log Koa (Koawin est  ): 12.063
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000551 
       Octanol/air (Koa) model:  0.284 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0195 
       Mackay model           :  0.0423 
       Octanol/air (Koa) model:  0.958 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8857 E-12 cm3/molecule-sec
      Half-Life =     5.672 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    68.068 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0309 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  188
      Log Koc:  2.274 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.999E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.441  years  
  Kb Half-Life at pH 7:      24.406  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.28 (estimated)

 Volatilization from Water:
    Henry LC:  4.03E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.228E+010  hours   (9.284E+008 days)
    Half-Life from Model Lake : 2.431E+011  hours   (1.013E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.68e-007       136          1000       
   Water     45.2            900          1000       
   Soil      54.7            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 990 hr

    Click to predict properties on the Chemicalize site


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