ChemSpider 2D Image | {2-[(4,6-Dimethyl-2-pyrimidinyl)imino]-1,3-imidazolidinediyl}bis[(4-methoxyphenyl)methanone] | C25H25N5O4

{2-[(4,6-Dimethyl-2-pyrimidinyl)imino]-1,3-imidazolidinediyl}bis[(4-methoxyphenyl)methanone]

  • Molecular FormulaC25H25N5O4
  • Average mass459.497 Da
  • Monoisotopic mass459.190643 Da
  • ChemSpider ID12264136

More details:

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

{2-[(4,6-Dimethyl-2-pyrimidinyl)imino]-1,3-imidazolidindiyl}bis[(4-methoxyphenyl)methanon] [German] [ACD/IUPAC Name]
{2-[(4,6-Dimethyl-2-pyrimidinyl)imino]-1,3-imidazolidinediyl}bis[(4-methoxyphenyl)methanone] [ACD/IUPAC Name]
{2-[(4,6-Diméthyl-2-pyrimidinyl)imino]-1,3-imidazolidinediyl}bis[(4-méthoxyphényl)méthanone] [French] [ACD/IUPAC Name]
Methanone, 1,1'-[2-[(4,6-dimethyl-2-pyrimidinyl)imino]-1,3-imidazolidinediyl]bis[1-(4-methoxyphenyl)- [ACD/Index Name]
[2-(4,6-dimethylpyrimidin-2-yl)imino-3-(4-methoxybenzoyl)imidazolidin-1-yl]-(4-methoxyphenyl)methanone
[2-(4,6-Dimethyl-pyrimidin-2-ylimino)-3-(4-methoxy-benzoyl)-imidazolidin-1-yl]-(4-methoxy-phenyl)-methanone
[2-[(4,6-dimethyl-2-pyrimidinyl)imino]-3-(4-methoxybenzoyl)-1-imidazolidinyl](4-methoxyphenyl)methanone
{2-[(4,6-dimethylpyrimidin-2-yl)imino]imidazolidine-1,3-diyl}bis[(4-methoxyphenyl)methanone]
896664-69-0 [RN]
imidazolidine, 2-[(4,6-dimethyl-2-pyrimidinyl)imino]-1,3-bis(4-methoxybenzoyl)-
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 660.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.2±3.0 kJ/mol
    Flash Point: 353.1±34.3 °C
    Index of Refraction: 1.631
    Molar Refractivity: 128.4±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.64
    ACD/LogD (pH 5.5): 2.49
    ACD/BCF (pH 5.5): 46.12
    ACD/KOC (pH 5.5): 538.02
    ACD/LogD (pH 7.4): 2.50
    ACD/BCF (pH 7.4): 46.82
    ACD/KOC (pH 7.4): 546.08
    Polar Surface Area: 97 Å2
    Polarizability: 50.9±0.5 10-24cm3
    Surface Tension: 47.8±7.0 dyne/cm
    Molar Volume: 360.3±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) =  1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-014  (Modified Grain method)
    Subcooled liquid VP: 1.56E-011 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):  166.6
       log Kow used: 1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  111.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.103E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.04  (KowWin est)
  Log Kaw used:  -17.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.813
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3222
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8094  (months      )
   Biowin4 (Primary Survey Model) :   3.6128  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1860
   Biowin6 (MITI Non-Linear Model):   0.0161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9452
 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):  2.08E-009 Pa (1.56E-011 mm Hg)
  Log Koa (Koawin est  ): 18.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44E+003 
       Octanol/air (Koa) model:  1.6E+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 =  78.1527 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.642 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    :  1.547E+004
      Log Koc:  4.189 

 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 = 0.104 (BCF = 1.27)
       log Kow used: 1.04 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.039E+016  hours   (1.266E+015 days)
    Half-Life from Model Lake : 3.315E+017  hours   (1.381E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       4.71e-008       3.29         1000       
   Water     42.7            1.44e+003    1000       
   Soil      57.2            2.88e+003    1000       
   Sediment  0.0922          1.3e+004     0          
     Persistence Time: 1.3e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement