ChemSpider 2D Image | Methyl (2E)-{1-(3,4-dichlorophenyl)-2-[(4,6-dimethyl-2-pyrimidinyl)amino]-5-oxo-1,5-dihydro-4H-imidazol-4-ylidene}acetate | C18H15Cl2N5O3

Methyl (2E)-{1-(3,4-dichlorophenyl)-2-[(4,6-dimethyl-2-pyrimidinyl)amino]-5-oxo-1,5-dihydro-4H-imidazol-4-ylidene}acetate

  • Molecular FormulaC18H15Cl2N5O3
  • Average mass420.249 Da
  • Monoisotopic mass419.055206 Da
  • ChemSpider ID1480989

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-{1-(3,4-Dichlorophényl)-2-[(4,6-diméthyl-2-pyrimidinyl)amino]-5-oxo-1,5-dihydro-4H-imidazol-4-ylidène}acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[1-(3,4-dichlorophenyl)-2-[(4,6-dimethyl-2-pyrimidinyl)amino]-1,5-dihydro-5-oxo-4H-imidazol-4-ylidene]-, methyl ester, (2E)- [ACD/Index Name]
Methyl (2E)-{1-(3,4-dichlorophenyl)-2-[(4,6-dimethyl-2-pyrimidinyl)amino]-5-oxo-1,5-dihydro-4H-imidazol-4-ylidene}acetate [ACD/IUPAC Name]
Methyl (2E)-{1-(3,4-dichlorophenyl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-oxo-1,5-dihydro-4H-imidazol-4-ylidene}acetate
Methyl-(2E)-{1-(3,4-dichlorphenyl)-2-[(4,6-dimethyl-2-pyrimidinyl)amino]-5-oxo-1,5-dihydro-4H-imidazol-4-yliden}acetat [German] [ACD/IUPAC Name]
(E)-methyl 2-(1-(3,4-dichlorophenyl)-2-((4,6-dimethylpyrimidin-2-yl)amino)-5-oxo-1H-imidazol-4(5H)-ylidene)acetate
[1-(3,4-Dichloro-phenyl)-2-(4,6-dimethyl-pyrimidin-2-ylamino)-5-oxo-1,5-dihydro-imidazol-4-ylidene]-acetic acid methyl ester
378209-60-0 [RN]
methyl (2E)-{1-(3,4-dichlorophenyl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-oxo-1,5-dihydro-4H-imidazol-4-ylidene}ethanoate
methyl 2-{1-(3,4-dichlorophenyl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-oxo-1,3-diazolin-4-ylidene}acetate

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 593.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.5±3.0 kJ/mol
    Flash Point: 312.7±32.9 °C
    Index of Refraction: 1.669
    Molar Refractivity: 105.8±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.33
    ACD/LogD (pH 5.5): 2.71
    ACD/BCF (pH 5.5): 67.67
    ACD/KOC (pH 5.5): 710.84
    ACD/LogD (pH 7.4): 2.71
    ACD/BCF (pH 7.4): 67.69
    ACD/KOC (pH 7.4): 711.04
    Polar Surface Area: 97 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 52.8±7.0 dyne/cm
    Molar Volume: 283.4±7.0 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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-012  (Modified Grain method)
    Subcooled liquid VP: 8.19E-010 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):  0.4791
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  185.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.65E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.409E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -12.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.876
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4426
   Biowin2 (Non-Linear Model)     :   0.2745
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6586  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0997  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0907
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9207
 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):  1.09E-007 Pa (8.19E-010 mm Hg)
  Log Koa (Koawin est  ): 16.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.5 
       Octanol/air (Koa) model:  1.85E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.7202 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.936 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3742
      Log Koc:  3.573 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.604E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.326  years  
  Kb Half-Life at pH 7:      33.258  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.618 (BCF = 414.7)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  6.65E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.805E+011  hours   (7.52E+009 days)
    Half-Life from Model Lake : 1.969E+012  hours   (8.204E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       1.89e-005       5.66         1000       
   Water     3.76            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  3.59            3.89e+004    0          
     Persistence Time: 8.38e+003 hr

    Click to predict properties on the Chemicalize site


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