ChemSpider 2D Image | diethyl 2-[(4-chloro-2-methylanilino)methylidene]malonate | C15H18ClNO4

diethyl 2-[(4-chloro-2-methylanilino)methylidene]malonate

  • Molecular FormulaC15H18ClNO4
  • Average mass311.761 Da
  • Monoisotopic mass311.092438 Da
  • ChemSpider ID2075889

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

{[(4-Chloro-2-méthylphényl)amino]méthylène}malonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl {[(4-chloro-2-methylphenyl)amino]methylene}malonate [ACD/IUPAC Name]
diethyl 2-[(4-chloro-2-methylanilino)methylidene]malonate
Diethyl-{[(4-chlor-2-methylphenyl)amino]methylen}malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-[[(4-chloro-2-methylphenyl)amino]methylene]-, diethyl ester [ACD/Index Name]
1,3-diethyl 2-{[(4-chloro-2-methylphenyl)amino]methylidene}propanedioate
103976-13-2 [RN]
2-[(4-Chloro-2-methyl-phenylamino)-methylene]-malonic acid diethyl ester
diethyl {[(4-chloro-2-methylphenyl)amino]methylidene}propanedioate
diethyl 2-[(4-chloro-2-methylanilino)methylene]malonate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0040335.P001 [DBID]
CBMicro_040451 [DBID]
ZINC02155276 [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: 372.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.0±3.0 kJ/mol
    Flash Point: 179.3±27.9 °C
    Index of Refraction: 1.557
    Molar Refractivity: 81.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.45
    ACD/LogD (pH 5.5): 3.38
    ACD/BCF (pH 5.5): 219.05
    ACD/KOC (pH 5.5): 1648.05
    ACD/LogD (pH 7.4): 3.38
    ACD/BCF (pH 7.4): 219.05
    ACD/KOC (pH 7.4): 1648.05
    Polar Surface Area: 65 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 43.8±3.0 dyne/cm
    Molar Volume: 253.0±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-005  (Modified Grain method)
    Subcooled liquid VP: 5.11E-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):  18.97
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  193.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.498E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -9.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5860
   Biowin2 (Non-Linear Model)     :   0.9676
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3742  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5136  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4925
   Biowin6 (MITI Non-Linear Model):   0.1925
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3391
 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):  0.00681 Pa (5.11E-005 mm Hg)
  Log Koa (Koawin est  ): 12.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00044 
       Octanol/air (Koa) model:  0.411 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0157 
       Mackay model           :  0.034 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.1144 E-12 cm3/molecule-sec
      Half-Life =     0.426 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.111 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): 0.0248 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  260.7
      Log Koc:  2.416 

 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 = 1.772 (BCF = 59.2)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.362E+007  hours   (1.817E+006 days)
    Half-Life from Model Lake : 4.759E+008  hours   (1.983E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       0.000182        9.6          1000       
   Water     12.2            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.447           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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