ChemSpider 2D Image | Diethyl 2-[(4-methoxyanilino)methylene]malonate | C15H19NO5

Diethyl 2-[(4-methoxyanilino)methylene]malonate

  • Molecular FormulaC15H19NO5
  • Average mass293.315 Da
  • Monoisotopic mass293.126312 Da
  • ChemSpider ID537934

More details:

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

{[(4-Méthoxyphényl)amino]méthylène}malonate de diéthyle [French] [ACD/IUPAC Name]
2-((4-METHOXYPHENYLAMINO)METHYLENE)MALONIC ACID DIETHYL ESTER
2-[(4-Methoxy-phenylamino)-methylene]-malonic acid diethyl ester
83507-70-4 [RN]
Diethyl {[(4-methoxyphenyl)amino]methylene}malonate [ACD/IUPAC Name]
Diethyl 2-[(4-methoxyanilino)methylene]malonate
Diethyl-{[(4-methoxyphenyl)amino]methylen}malonat [German] [ACD/IUPAC Name]
Ethyl α-carbethoxy-β-[p-anisidino]acrylate
Propanedioic acid, 2-[[(4-methoxyphenyl)amino]methylene]-, diethyl ester [ACD/Index Name]
1,3-diethyl 2-{[(4-methoxyphenyl)amino]methylidene}propanedioate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 371.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.9±3.0 kJ/mol
Flash Point: 178.5±27.9 °C
Index of Refraction: 1.543
Molar Refractivity: 78.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.22
ACD/KOC (pH 5.5): 481.15
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.22
ACD/KOC (pH 7.4): 481.15
Polar Surface Area: 74 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 248.8±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):  360.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8E-005  (Modified Grain method)
    Subcooled liquid VP: 7.36E-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):  216.1
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1414.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.573E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -10.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8544
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6383  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8512  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7036
   Biowin6 (MITI Non-Linear Model):   0.6160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4380
 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):  0.00981 Pa (7.36E-005 mm Hg)
  Log Koa (Koawin est  ): 12.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000306 
       Octanol/air (Koa) model:  0.442 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0109 
       Mackay model           :  0.0239 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.4396 E-12 cm3/molecule-sec
      Half-Life =     0.225 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.706 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): 0.0174 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  69.29
      Log Koc:  1.841 

 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 = 0.917 (BCF = 8.259)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.864E+008  hours   (2.443E+007 days)
    Half-Life from Model Lake : 6.397E+009  hours   (2.665E+008 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       1.6e-005        5.23         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

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