ChemSpider 2D Image | 4-{(4E)-8-Ethoxy-1,3-dimethyl-4-[(4-methylphenyl)imino]-4H-cyclohepta[c]furan-6-yl}-N,N-dimethylaniline | C28H30N2O2

4-{(4E)-8-Ethoxy-1,3-dimethyl-4-[(4-methylphenyl)imino]-4H-cyclohepta[c]furan-6-yl}-N,N-dimethylaniline

  • Molecular FormulaC28H30N2O2
  • Average mass426.550 Da
  • Monoisotopic mass426.230713 Da
  • ChemSpider ID1410227

  • Double-bond stereo - Double-bond stereo

More details:

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

4-{(4E)-8-Ethoxy-1,3-dimethyl-4-[(4-methylphenyl)imino]-4H-cyclohepta[c]furan-6-yl}-N,N-dimethylanilin [German] [ACD/IUPAC Name]
4-{(4E)-8-Ethoxy-1,3-dimethyl-4-[(4-methylphenyl)imino]-4H-cyclohepta[c]furan-6-yl}-N,N-dimethylaniline [ACD/IUPAC Name]
4-{(4E)-8-Éthoxy-1,3-diméthyl-4-[(4-méthylphényl)imino]-4H-cyclohepta[c]furan-6-yl}-N,N-diméthylaniline [French] [ACD/IUPAC Name]
Benzenamine, 4-[(4E)-8-ethoxy-1,3-dimethyl-4-[(4-methylphenyl)imino]-4H-cyclohepta[c]furan-6-yl]-N,N-dimethyl- [ACD/Index Name]
(E)-4-(8-ethoxy-1,3-dimethyl-4-(p-tolylimino)-4H-cyclohepta[c]furan-6-yl)-N,N-dimethylaniline
374708-90-4 [RN]
4-[(8E)-4-ETHOXY-1,3-DIMETHYL-8-(4-METHYLPHENYL)IMINOCYCLOHEPTA[C]FURAN-6-YL]-N,N-DIMETHYLANILINE

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

ZINC02151334 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 603.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.7±3.0 kJ/mol
    Flash Point: 318.6±31.5 °C
    Index of Refraction: 1.578
    Molar Refractivity: 130.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 8.12
    ACD/LogD (pH 5.5): 6.53
    ACD/BCF (pH 5.5): 43859.69
    ACD/KOC (pH 5.5): 57361.15
    ACD/LogD (pH 7.4): 6.89
    ACD/BCF (pH 7.4): 101581.13
    ACD/KOC (pH 7.4): 132851.17
    Polar Surface Area: 38 Å2
    Polarizability: 51.6±0.5 10-24cm3
    Surface Tension: 36.4±7.0 dyne/cm
    Molar Volume: 392.2±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) =  8.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.44E-011  (Modified Grain method)
    Subcooled liquid VP: 8.29E-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):  0.0002623
       log Kow used: 8.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0019645 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 :   3.91E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.378E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.08  (KowWin est)
  Log Kaw used:  -6.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.876
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1559
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7685  (months      )
   Biowin4 (Primary Survey Model) :   2.7290  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3871
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7346
 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):  1.11E-006 Pa (8.29E-009 mm Hg)
  Log Koa (Koawin est  ): 14.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71 
       Octanol/air (Koa) model:  185 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 547.1110 E-12 cm3/molecule-sec
      Half-Life =     0.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.076 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    :  3.197E+006
      Log Koc:  6.505 

 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 = 3.328 (BCF = 2128)
       log Kow used: 8.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.093E+005  hours   (1.289E+004 days)
    Half-Life from Model Lake : 3.374E+006  hours   (1.406E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00044         0.0429       1000       
   Water     1.41            1.44e+003    1000       
   Soil      29.7            2.88e+003    1000       
   Sediment  68.9            1.3e+004     0          
     Persistence Time: 4.67e+003 hr

    Click to predict properties on the Chemicalize site


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