ChemSpider 2D Image | N-{(E)-Anilino[(4,6-dimethyl-2-pyrimidinyl)amino]methylene}-2-(4-methoxyphenoxy)acetamide | C22H23N5O3

N-{(E)-Anilino[(4,6-dimethyl-2-pyrimidinyl)amino]methylene}-2-(4-methoxyphenoxy)acetamide

  • Molecular FormulaC22H23N5O3
  • Average mass405.450 Da
  • Monoisotopic mass405.180084 Da
  • ChemSpider ID2636272

More details:

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

352659-64-4 [RN]
Acetamide, N-[(1E)-[(4,6-dimethyl-2-pyrimidinyl)amino](phenylamino)methylene]-2-(4-methoxyphenoxy)- [ACD/Index Name]
Acetamide, N-[(1Z)-[(4,6-dimethyl-2-pyrimidinyl)amino](phenylamino)methylene]-2-(4-methoxyphenoxy)-
N-[[(4,6-Dimethyl-2-pyrimidinyl)amino](phenylamino)methylene]-2-(4-methoxyphenoxy)acetamide
N-{(E)-Anilino[(4,6-dimethyl-2-pyrimidinyl)amino]methylen}-2-(4-methoxyphenoxy)acetamid [German] [ACD/IUPAC Name]
N-{(E)-Anilino[(4,6-dimethyl-2-pyrimidinyl)amino]methylene}-2-(4-methoxyphenoxy)acetamide [ACD/IUPAC Name]
N-{(E)-Anilino[(4,6-diméthyl-2-pyrimidinyl)amino]méthylène}-2-(4-méthoxyphénoxy)acétamide [French] [ACD/IUPAC Name]
N-{(E)-Anilino[(4,6-dimethylpyrimidin-2-yl)amino]methylene}-2-(4-methoxyphenoxy)acetamide
N-{(Z)-Anilino[(4,6-dimethylpyrimidin-2-yl)amino]methylene}-2-(4-methoxyphenoxy)acetamide
(NZ)-N-[ANILINO-[(4,6-DIMETHYLPYRIMIDIN-2-YL)AMINO]METHYLIDENE]-2-(4-METHOXYPHENOXY)ACETAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01901618 [DBID]
ZINC04371696 [DBID]
ZINC04817111 [DBID]
ZINC06626690 [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: 603.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.8±3.0 kJ/mol
    Flash Point: 318.9±34.3 °C
    Index of Refraction: 1.606
    Molar Refractivity: 114.6±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.42
    ACD/LogD (pH 5.5): 3.14
    ACD/BCF (pH 5.5): 142.71
    ACD/KOC (pH 5.5): 1212.76
    ACD/LogD (pH 7.4): 3.14
    ACD/BCF (pH 7.4): 142.71
    ACD/KOC (pH 7.4): 1212.76
    Polar Surface Area: 98 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 44.8±7.0 dyne/cm
    Molar Volume: 332.2±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.27E-012  (Modified Grain method)
    Subcooled liquid VP: 8.96E-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):  34.13
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.927 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.79E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.675E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -14.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.648
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5883
   Biowin2 (Non-Linear Model)     :   0.7083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7893  (months      )
   Biowin4 (Primary Survey Model) :   3.0681  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2041
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8968
 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):  1.19E-007 Pa (8.96E-010 mm Hg)
  Log Koa (Koawin est  ): 16.648
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.1 
       Octanol/air (Koa) model:  1.09E+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 = 100.9270 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.272 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.157E+005
      Log Koc:  5.063 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.030 (BCF = 10.72)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  9.79E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.204E+013  hours   (5.018E+011 days)
    Half-Life from Model Lake : 1.314E+014  hours   (5.474E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       9.89e-007       2.54         1000       
   Water     18.3            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  0.102           1.3e+004     0          
     Persistence Time: 2.14e+003 hr

    Click to predict properties on the Chemicalize site


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