ChemSpider 2D Image | N-{(E)-[(4,6-Dimethyl-2-pyrimidinyl)amino][(4-ethoxyphenyl)amino]methylene}propanamide | C18H23N5O2

N-{(E)-[(4,6-Dimethyl-2-pyrimidinyl)amino][(4-ethoxyphenyl)amino]methylene}propanamide

  • Molecular FormulaC18H23N5O2
  • Average mass341.408 Da
  • Monoisotopic mass341.185181 Da
  • ChemSpider ID1469427

More details:

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

N-[(Z)-[(4,6-dimethyl-1,2-dihydropyrimidin-2-ylidene)amino][(4-ethoxyphenyl)amino]methylidene]propanamide
N-[(Z)-[(4,6-dimethyl-1H-pyrimidin-2-ylidene)amino][(4-ethoxyphenyl)amino]methylidene]propanamide
N-{(E)-[(4,6-Dimethyl-2-pyrimidinyl)amino][(4-ethoxyphenyl)amino]methylen}propanamid [German] [ACD/IUPAC Name]
N-{(E)-[(4,6-Dimethyl-2-pyrimidinyl)amino][(4-ethoxyphenyl)amino]methylene}propanamide [ACD/IUPAC Name]
N-{(E)-[(4,6-Diméthyl-2-pyrimidinyl)amino][(4-éthoxyphényl)amino]méthylène}propanamide [French] [ACD/IUPAC Name]
N-{(E)-[(4,6-Dimethylpyrimidin-2-yl)amino][(4-ethoxyphenyl)amino]methylene}propanamide
N-{(Z)-[(4,6-Dimethylpyrimidin-2-yl)amino][(4-ethoxyphenyl)amino]methylene}propanamide
Propanamide, N-[(1E)-[(4,6-dimethyl-2-pyrimidinyl)amino][(4-ethoxyphenyl)amino]methylene]- [ACD/Index Name]
propanamide, N-[(1Z)-[(4,6-dimethyl-2-pyrimidinyl)amino][(4-ethoxyphenyl)amino]methylene]-
(1Z)-1-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[(4-ethoxyphenyl)amino]-2-azapent-1-en-3-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0074133 [DBID]
ZINC00103727 [DBID]
ZINC02288566 [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: 511.8±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.3±3.0 kJ/mol
    Flash Point: 263.3±30.7 °C
    Index of Refraction: 1.587
    Molar Refractivity: 97.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.85
    ACD/LogD (pH 5.5): 2.69
    ACD/BCF (pH 5.5): 65.71
    ACD/KOC (pH 5.5): 696.08
    ACD/LogD (pH 7.4): 2.69
    ACD/BCF (pH 7.4): 65.71
    ACD/KOC (pH 7.4): 696.08
    Polar Surface Area: 89 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 41.4±7.0 dyne/cm
    Molar Volume: 289.1±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.92E-010  (Modified Grain method)
    Subcooled liquid VP: 6.48E-008 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):  140
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  844.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.63E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.541E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -12.638  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3588
   Biowin2 (Non-Linear Model)     :   0.0953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9670  (months      )
   Biowin4 (Primary Survey Model) :   3.0785  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2001
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8694
 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):  8.64E-006 Pa (6.48E-008 mm Hg)
  Log Koa (Koawin est  ): 14.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.347 
       Octanol/air (Koa) model:  104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.926 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.8690 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.332E+004
      Log Koc:  4.368 

 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 = 0.831 (BCF = 6.771)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  5.63E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.922E+011  hours   (8.006E+009 days)
    Half-Life from Model Lake : 2.096E+012  hours   (8.734E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       7.97e-007       3.25         1000       
   Water     23.4            1.44e+003    1000       
   Soil      76.5            2.88e+003    1000       
   Sediment  0.0912          1.3e+004     0          
     Persistence Time: 1.89e+003 hr

    Click to predict properties on the Chemicalize site


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