ChemSpider 2D Image | (4E)-8-Ethoxy-N,6-bis(4-methoxyphenyl)-1,3-dimethyl-4H-cyclohepta[c]furan-4-imine | C27H27NO4

(4E)-8-Ethoxy-N,6-bis(4-methoxyphenyl)-1,3-dimethyl-4H-cyclohepta[c]furan-4-imine

  • Molecular FormulaC27H27NO4
  • Average mass429.508 Da
  • Monoisotopic mass429.194000 Da
  • ChemSpider ID1407720
  • Double-bond stereo - Double-bond stereo


More details:






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

(4E)-8-Ethoxy-N,6-bis(4-methoxyphenyl)-1,3-dimethyl-4H-cyclohepta[c]furan-4-imin [German] [ACD/IUPAC Name]
(4E)-8-Ethoxy-N,6-bis(4-methoxyphenyl)-1,3-dimethyl-4H-cyclohepta[c]furan-4-imine [ACD/IUPAC Name]
(4E)-8-Éthoxy-N,6-bis(4-méthoxyphényl)-1,3-diméthyl-4H-cyclohepta[c]furan-4-imine [French] [ACD/IUPAC Name]
Benzenamine, N-[(4E)-8-ethoxy-6-(4-methoxyphenyl)-1,3-dimethyl-4H-cyclohepta[c]furan-4-ylidene]-4-methoxy- [ACD/Index Name]
(E)-N-(8-ethoxy-6-(4-methoxyphenyl)-1,3-dimethyl-4H-cyclohepta[c]furan-4-ylidene)-4-methoxyaniline
362687-99-8 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 606.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 86.8±3.0 kJ/mol
    Flash Point: 320.3±31.5 °C
    Index of Refraction: 1.570
    Molar Refractivity: 124.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.92
    ACD/LogD (pH 5.5): 5.74
    ACD/BCF (pH 5.5): 13509.18
    ACD/KOC (pH 5.5): 31407.83
    ACD/LogD (pH 7.4): 5.74
    ACD/BCF (pH 7.4): 13645.40
    ACD/KOC (pH 7.4): 31724.53
    Polar Surface Area: 53 Å2
    Polarizability: 49.3±0.5 10-24cm3
    Surface Tension: 37.2±7.0 dyne/cm
    Molar Volume: 379.2±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) =  7.52
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  521.72  (Adapted Stein & Brown method)
        Melting Pt (deg C):  222.75  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.9E-011  (Modified Grain method)
        Subcooled liquid VP: 7.71E-009 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):  0.0007607
           log Kow used: 7.52 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.0034232 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Schiff Bases
           Vinyl/Allyl Ethers
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.79E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.383E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  7.52  (KowWin est)
      Log Kaw used:  -7.497  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.017
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5689
       Biowin2 (Non-Linear Model)     :   0.2954
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9754  (months      )
       Biowin4 (Primary Survey Model) :   3.2355  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0379
       Biowin6 (MITI Non-Linear Model):   0.0054
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9319
     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):  1.03E-006 Pa (7.71E-009 mm Hg)
      Log Koa (Koawin est  ): 15.017
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.92 
           Octanol/air (Koa) model:  255 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.991 
           Mackay model           :  0.996 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 546.1046 E-12 cm3/molecule-sec
          Half-Life =     0.020 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    14.102 Min
       Ozone Reaction:
          OVERALL Ozone Rate Constant =   583.200012 E-17 cm3/molecule-sec
          Half-Life =     0.002 Days (at 7E11 mol/cm3)
          Half-Life =      2.830 Min
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.147E+006
          Log Koc:  6.332 
    
     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 = 4.100 (BCF = 1.258e+004)
           log Kow used: 7.52 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.79E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.558E+006  hours   (6.49E+004 days)
        Half-Life from Model Lake : 1.699E+007  hours   (7.08E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              93.98  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    93.20  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       0.000443        0.0429       1000       
       Water     1.45            1.44e+003    1000       
       Soil      29.9            2.88e+003    1000       
       Sediment  68.6            1.3e+004     0          
         Persistence Time: 4.64e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement