ChemSpider 2D Image | benzeneacetamide, N-[(Z)-[(4,6-dimethyl-2-pyrimidinyl)amino][(4-methoxyphenyl)imino]methyl]-3,4-dimethoxy- | C24H27N5O4

benzeneacetamide, N-[(Z)-[(4,6-dimethyl-2-pyrimidinyl)amino][(4-methoxyphenyl)imino]methyl]-3,4-dimethoxy-

  • Molecular FormulaC24H27N5O4
  • Average mass449.502 Da
  • Monoisotopic mass449.206299 Da
  • ChemSpider ID1473324

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

2-(3,4-Dimethoxyphenyl)-N-{(Z)-[(4,6-dimethyl-2-pyrimidinyl)amino][(4-methoxyphenyl)amino]methylen}acetamid [German] [ACD/IUPAC Name]
2-(3,4-Dimethoxyphenyl)-N-{(Z)-[(4,6-dimethyl-2-pyrimidinyl)amino][(4-methoxyphenyl)amino]methylene}acetamide [ACD/IUPAC Name]
2-(3,4-Diméthoxyphényl)-N-{(Z)-[(4,6-diméthyl-2-pyrimidinyl)amino][(4-méthoxyphényl)amino]méthylène}acétamide [French] [ACD/IUPAC Name]
2-(3,4-Dimethoxyphenyl)-N-{(Z)-[(4,6-dimethylpyrimidin-2-yl)amino][(4-methoxyphenyl)amino]methylene}acetamide
Benzeneacetamide, N-[(1Z)-[(4,6-dimethyl-2-pyrimidinyl)amino][(4-methoxyphenyl)amino]methylene]-3,4-dimethoxy- [ACD/Index Name]
benzeneacetamide, N-[(Z)-[(4,6-dimethyl-2-pyrimidinyl)amino][(4-methoxyphenyl)imino]methyl]-3,4-dimethoxy-
(3Z)-1-(3,4-dimethoxyphenyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]-4-[(4-methoxyphenyl)amino]-3-azabut-3-en-2-one
(NZ)-2-(3,4-DIMETHOXYPHENYL)-N-[[(4,6-DIMETHYLPYRIMIDIN-2-YL)AMINO]-(4-METHOXYANILINO)METHYLIDENE]ACETAMIDE
2-(3,4-dimethoxyphenyl)-N-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-methoxyanilino)methylidene]acetamide
2-(3,4-dimethoxyphenyl)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(4-methoxyphenyl)carbamimidoyl]acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2894/0121890 [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: 632.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.6±3.0 kJ/mol
    Flash Point: 336.5±34.3 °C
    Index of Refraction: 1.592
    Molar Refractivity: 124.9±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.30
    ACD/LogD (pH 5.5): 3.12
    ACD/BCF (pH 5.5): 137.25
    ACD/KOC (pH 5.5): 1179.33
    ACD/LogD (pH 7.4): 3.12
    ACD/BCF (pH 7.4): 137.25
    ACD/KOC (pH 7.4): 1179.34
    Polar Surface Area: 107 Å2
    Polarizability: 49.5±0.5 10-24cm3
    Surface Tension: 42.3±7.0 dyne/cm
    Molar Volume: 369.0±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-013  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  14.53
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.726 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.03E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.335E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -16.433  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.793
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6258
   Biowin2 (Non-Linear Model)     :   0.7838
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5370  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0082  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2607
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0530
 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):  1.45E-008 Pa (1.09E-010 mm Hg)
  Log Koa (Koawin est  ): 18.793
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  206 
       Octanol/air (Koa) model:  1.52E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.8750 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.062 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.27E+005
      Log Koc:  5.797 

 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 = 1.116 (BCF = 13.06)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  9.03E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.375E+015  hours   (5.728E+013 days)
    Half-Life from Model Lake :   1.5E+016  hours   (6.248E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       4.18e-008       2.12         1000       
   Water     14.8            4.32e+003    1000       
   Soil      85.1            8.64e+003    1000       
   Sediment  0.103           3.89e+004    0          
     Persistence Time: 4.17e+003 hr

    Click to predict properties on the Chemicalize site


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