ChemSpider 2D Image | Diethyl {[(5-iodo-2-pyridinyl)amino]methylene}malonate | C13H15IN2O4

Diethyl {[(5-iodo-2-pyridinyl)amino]methylene}malonate

  • Molecular FormulaC13H15IN2O4
  • Average mass390.174 Da
  • Monoisotopic mass390.007629 Da
  • ChemSpider ID3518939

More details:

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

{[(5-Iodo-2-pyridinyl)amino]méthylène}malonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl {[(5-iodo-2-pyridinyl)amino]methylene}malonate [ACD/IUPAC Name]
Diethyl-{[(5-iod-2-pyridinyl)amino]methylen}malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-[[(5-iodo-2-pyridinyl)amino]methylene]-, diethyl ester [ACD/Index Name]
1,3-diethyl 2-{[(5-iodopyridin-2-yl)amino]methylidene}propanedioate
865658-80-6 [RN]
DIETHYL 2-(((5-IODO-2-PYRIDINYL)AMINO)METHYLENE)MALONATE
diethyl 2-{[(5-iodo-2-pyridinyl)amino]methylene}malonate
GNF-PF-5271
MFCD03787100 [MDL number]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 406.6±45.0 °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: 199.7±28.7 °C
    Index of Refraction: 1.605
    Molar Refractivity: 82.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): 2.58
    ACD/BCF (pH 5.5): 54.09
    ACD/KOC (pH 5.5): 605.48
    ACD/LogD (pH 7.4): 2.58
    ACD/BCF (pH 7.4): 54.12
    ACD/KOC (pH 7.4): 605.81
    Polar Surface Area: 78 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 52.8±3.0 dyne/cm
    Molar Volume: 240.1±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-006  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  19.6
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17875 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.79E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.296E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -12.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2368
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2233  (months      )
   Biowin4 (Primary Survey Model) :   3.4885  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2059
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0761
 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):  0.00179 Pa (1.34E-005 mm Hg)
  Log Koa (Koawin est  ): 15.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00168 
       Octanol/air (Koa) model:  298 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0572 
       Mackay model           :  0.118 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.3844 E-12 cm3/molecule-sec
      Half-Life =     0.864 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.364 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0878 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  157.7
      Log Koc:  2.198 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.909E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.619  years  
  Kb Half-Life at pH 7:      56.190  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.333 (BCF = 21.51)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  8.79E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.316E+011  hours   (5.482E+009 days)
    Half-Life from Model Lake : 1.435E+012  hours   (5.98E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       5.17e-008       18.3         1000       
   Water     13.2            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  0.149           1.3e+004     0          
     Persistence Time: 2.48e+003 hr

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