ChemSpider 2D Image | N-{(E)-{[4-(Benzyloxy)phenyl]amino}[(4,6-dimethyl-2-pyrimidinyl)amino]methylene}-2-phenylbutanamide | C30H31N5O2

N-{(E)-{[4-(Benzyloxy)phenyl]amino}[(4,6-dimethyl-2-pyrimidinyl)amino]methylene}-2-phenylbutanamide

  • Molecular FormulaC30H31N5O2
  • Average mass493.599 Da
  • Monoisotopic mass493.247772 Da
  • ChemSpider ID3051350

More details:

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

Benzeneacetamide, N-[(1E)-[(4,6-dimethyl-2-pyrimidinyl)amino][[4-(phenylmethoxy)phenyl]amino]methylene]-α-ethyl- [ACD/Index Name]
Benzeneacetamide, N-[(1Z)-[(4,6-dimethyl-2-pyrimidinyl)amino][[4-(phenylmethoxy)phenyl]amino]methylene]-α-ethyl-
N-{(E)-{[4-(Benzyloxy)phenyl]amino}[(4,6-dimethyl-2-pyrimidinyl)amino]methylen}-2-phenylbutanamid [German] [ACD/IUPAC Name]
N-{(E)-{[4-(Benzyloxy)phenyl]amino}[(4,6-dimethyl-2-pyrimidinyl)amino]methylene}-2-phenylbutanamide [ACD/IUPAC Name]
N-{(E)-{[4-(Benzyloxy)phényl]amino}[(4,6-diméthyl-2-pyrimidinyl)amino]méthylène}-2-phénylbutanamide [French] [ACD/IUPAC Name]
N-{(Z)-{[4-(Benzyloxy)phenyl]amino}[(4,6-dimethylpyrimidin-2-yl)amino]methylene}-2-phenylbutanamide
(NZ)-N-[[(4,6-DIMETHYLPYRIMIDIN-2-YL)AMINO]-(4-PHENYLMETHOXYANILINO)METHYLIDENE]-2-PHENYLBUTANAMIDE
374769-66-1 [RN]
N-(4-Benzyloxy-phenyl)-N'-(4,6-dimethyl-pyrimidin-2-yl)-N''-(2-phenyl-butyryl)-guanidine
N-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-phenylmethoxyanilino)methylidene]-2-phenylbutanamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 672.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 98.8±3.0 kJ/mol
    Flash Point: 360.5±34.3 °C
    Index of Refraction: 1.610
    Molar Refractivity: 147.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 6.10
    ACD/LogD (pH 5.5): 5.72
    ACD/BCF (pH 5.5): 13196.87
    ACD/KOC (pH 5.5): 30975.63
    ACD/LogD (pH 7.4): 5.72
    ACD/BCF (pH 7.4): 13196.99
    ACD/KOC (pH 7.4): 30975.91
    Polar Surface Area: 89 Å2
    Polarizability: 58.5±0.5 10-24cm3
    Surface Tension: 43.8±7.0 dyne/cm
    Molar Volume: 425.5±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.53E-015  (Modified Grain method)
    Subcooled liquid VP: 4.43E-012 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):  0.02208
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027608 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.921E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -14.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5971
   Biowin2 (Non-Linear Model)     :   0.4411
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5998  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8001  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6859
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4224
 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):  5.91E-010 Pa (4.43E-012 mm Hg)
  Log Koa (Koawin est  ): 20.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.08E+003 
       Octanol/air (Koa) model:  3.5E+007 
   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 =  92.2326 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.392 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    :  3.617E+007
      Log Koc:  7.558 

 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 = 3.404 (BCF = 2536)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.544E+013  hours   (1.477E+012 days)
    Half-Life from Model Lake : 3.867E+014  hours   (1.611E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              85.72  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.99  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       1.93e-005       2.78         1000       
   Water     2.3             4.32e+003    1000       
   Soil      75.1            8.64e+003    1000       
   Sediment  22.6            3.89e+004    0          
     Persistence Time: 1.05e+004 hr

    Click to predict properties on the Chemicalize site


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