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Search term: 13250-95-8 (Found by approved synonym)
ChemSpider 2D Image | Diethyl (6-methyl-2-pyridylaminomethylene)malonate | C14H18N2O4

Diethyl (6-methyl-2-pyridylaminomethylene)malonate

  • Molecular FormulaC14H18N2O4
  • Average mass278.304 Da
  • Monoisotopic mass278.126648 Da
  • ChemSpider ID75128

More details:

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

{[(6-Méthyl-2-pyridinyl)amino]méthylène}malonate de diéthyle [French] [ACD/IUPAC Name]
1,3-Diethyl 2-[[(6-methyl-2-pyridinyl)amino]methylene]propanedioate
1,3-diethyl 2-{[(6-methylpyridin-2-yl)amino]methylidene}propanedioate
13250-95-8 [RN]
236-233-1 [EINECS]
Diethyl (6-methyl-2-pyridylaminomethylene)malonate
Diethyl {[(6-methyl-2-pyridinyl)amino]methylene}malonate [ACD/IUPAC Name]
Diethyl {[(6-methylpyridin-2-yl)amino]methylene}malonate
DIETHYL 2-(((6-METHYL-2-PYRIDINYL)AMINO)METHYLENE)MALONATE
diethyl 2-{[(6-methyl-2-pyridinyl)amino]methylene}malonate
More...

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

A0591/0027327 [DBID]
BAS 00440723 [DBID]
MLS000562693 [DBID]
NSC169694 [DBID]
SMR000175035 [DBID]
ZINC01678497 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 357.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.2±3.0 kJ/mol
    Flash Point: 169.7±27.9 °C
    Index of Refraction: 1.550
    Molar Refractivity: 74.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.11
    ACD/LogD (pH 5.5): 2.16
    ACD/BCF (pH 5.5): 25.49
    ACD/KOC (pH 5.5): 349.44
    ACD/LogD (pH 7.4): 2.18
    ACD/BCF (pH 7.4): 26.52
    ACD/KOC (pH 7.4): 363.58
    Polar Surface Area: 78 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 45.7±3.0 dyne/cm
    Molar Volume: 234.3±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000106 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):  308.6
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5528e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.489E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -11.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6298
   Biowin2 (Non-Linear Model)     :   0.9859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4406  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7085  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5524
   Biowin6 (MITI Non-Linear Model):   0.3299
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7043
 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):  0.0141 Pa (0.000106 mm Hg)
  Log Koa (Koawin est  ): 13.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000212 
       Octanol/air (Koa) model:  15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00761 
       Mackay model           :  0.0167 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.9785 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.143 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): 0.0122 (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 = 0.855 (BCF = 7.167)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  4.18E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.337E+010  hours   (9.736E+008 days)
    Half-Life from Model Lake : 2.549E+011  hours   (1.062E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       4.02e-007       7.87         1000       
   Water     22.7            900          1000       
   Soil      77.2            1.8e+003     1000       
   Sediment  0.0896          8.1e+003     0          
     Persistence Time: 1.43e+003 hr

    Click to predict properties on the Chemicalize site


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