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Search term: MF = 'C_{30}H_{26}N_{2}O_{4}'
ChemSpider 2D Image | (5E)-5-[3-Methoxy-4-(1-naphthylmethoxy)benzylidene]-3-(4-methylbenzyl)-2,4-imidazolidinedione | C30H26N2O4

(5E)-5-[3-Methoxy-4-(1-naphthylmethoxy)benzylidene]-3-(4-methylbenzyl)-2,4-imidazolidinedione

  • Molecular FormulaC30H26N2O4
  • Average mass478.538 Da
  • Monoisotopic mass478.189270 Da
  • ChemSpider ID12981959

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-5-[3-Methoxy-4-(1-naphthylmethoxy)benzyliden]-3-(4-methylbenzyl)-2,4-imidazolidindion [German] [ACD/IUPAC Name]
(5E)-5-[3-Methoxy-4-(1-naphthylmethoxy)benzylidene]-3-(4-methylbenzyl)-2,4-imidazolidinedione [ACD/IUPAC Name]
(5E)-5-[3-Methoxy-4-(1-naphthylmethoxy)benzylidene]-3-(4-methylbenzyl)imidazolidine-2,4-dione
(5E)-5-[3-Méthoxy-4-(1-naphtylméthoxy)benzylidène]-3-(4-méthylbenzyl)-2,4-imidazolidinedione [French] [ACD/IUPAC Name]
2,4-Imidazolidinedione, 5-[[3-methoxy-4-(1-naphthalenylmethoxy)phenyl]methylene]-3-[(4-methylphenyl)methyl]-, (5E)- [ACD/Index Name]
(5E)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
(5E)-5-[3-methoxy-4-(naphthalen-1-ylmethoxy)benzylidene]-3-(4-methylbenzyl)imidazolidine-2,4-dione
5-[3-Methoxy-4-(naphthalen-1-ylmethoxy)-benzylidene]-3-(4-methyl-benzyl)-imidazolidine-2,4-dione
736970-75-5 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.680
    Molar Refractivity: 141.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.43
    ACD/LogD (pH 5.5): 5.57
    ACD/BCF (pH 5.5): 10012.02
    ACD/KOC (pH 5.5): 25412.92
    ACD/LogD (pH 7.4): 5.54
    ACD/BCF (pH 7.4): 9366.72
    ACD/KOC (pH 7.4): 23774.98
    Polar Surface Area: 68 Å2
    Polarizability: 56.0±0.5 10-24cm3
    Surface Tension: 57.8±3.0 dyne/cm
    Molar Volume: 374.0±3.0 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) =  6.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  727.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-017  (Modified Grain method)
    Subcooled liquid VP: 3.07E-014 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):  0.002088
       log Kow used: 6.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4259e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.554E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.64  (KowWin est)
  Log Kaw used:  -13.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8382
   Biowin2 (Non-Linear Model)     :   0.7836
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9505  (months      )
   Biowin4 (Primary Survey Model) :   3.2430  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2694
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6834
 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):  4.09E-012 Pa (3.07E-014 mm Hg)
  Log Koa (Koawin est  ): 20.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.33E+005 
       Octanol/air (Koa) model:  6.27E+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 = 108.1037 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.187 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  4.644E+006
      Log Koc:  6.667 

 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 = 4.414 (BCF = 2.596e+004)
       log Kow used: 6.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.18E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.064E+012  hours   (1.277E+011 days)
    Half-Life from Model Lake : 3.343E+013  hours   (1.393E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.60  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.82  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       0.0151          2.01         1000       
   Water     1.71            1.44e+003    1000       
   Soil      35.2            2.88e+003    1000       
   Sediment  63              1.3e+004     0          
     Persistence Time: 4.76e+003 hr

    Click to predict properties on the Chemicalize site


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