ChemSpider 2D Image | Diethyl {[(2-chloro-3-pyridinyl)amino]methylene}malonate | C13H15ClN2O4

Diethyl {[(2-chloro-3-pyridinyl)amino]methylene}malonate

  • Molecular FormulaC13H15ClN2O4
  • Average mass298.722 Da
  • Monoisotopic mass298.072021 Da
  • ChemSpider ID2062396

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

{[(2-Chloro-3-pyridinyl)amino]méthylène}malonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl {[(2-chloro-3-pyridinyl)amino]methylene}malonate [ACD/IUPAC Name]
Diethyl-{[(2-chlor-3-pyridinyl)amino]methylen}malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-[[(2-chloro-3-pyridinyl)amino]methylene]-, diethyl ester [ACD/Index Name]
1,3-diethyl 2-{[(2-chloropyridin-3-yl)amino]methylidene}propanedioate
103975-94-6 [RN]
2-[(2-Chloro-pyridin-3-ylamino)-methylene]-malonic acid diethyl ester
diethyl {[(2-chloropyridin-3-yl)amino]methylidene}propanedioate
diethyl 2-(((2-chloropyridin-3-yl)amino)methylene)malonate
diethyl 2-([(2-chloro-3-pyridyl)amino]methylidene)malonate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02556218 [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: 374.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.2±3.0 kJ/mol
    Flash Point: 180.2±27.9 °C
    Index of Refraction: 1.563
    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: 1.62
    ACD/LogD (pH 5.5): 1.82
    ACD/BCF (pH 5.5): 14.22
    ACD/KOC (pH 5.5): 232.75
    ACD/LogD (pH 7.4): 1.82
    ACD/BCF (pH 7.4): 14.22
    ACD/KOC (pH 7.4): 232.76
    Polar Surface Area: 78 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 230.0±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-005  (Modified Grain method)
    Subcooled liquid VP: 7.17E-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):  686.9
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32453 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.698E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -10.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.620
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3829
   Biowin2 (Non-Linear Model)     :   0.7966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2637  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5822  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4564
   Biowin6 (MITI Non-Linear Model):   0.1389
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6738
 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):  0.00956 Pa (7.17E-005 mm Hg)
  Log Koa (Koawin est  ): 11.620
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000314 
       Octanol/air (Koa) model:  0.102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0112 
       Mackay model           :  0.0245 
       Octanol/air (Koa) model:  0.891 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.0739 E-12 cm3/molecule-sec
      Half-Life =     0.886 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.630 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): 0.0178 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  160.9
      Log Koc:  2.207 

 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 = 0.436 (BCF = 2.727)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.717E+008  hours   (2.382E+007 days)
    Half-Life from Model Lake : 6.237E+009  hours   (2.599E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       2.07e-005       18.7         1000       
   Water     33.3            900          1000       
   Soil      66.6            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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