ChemSpider 2D Image | (4E)-6-(1,3-Benzodioxol-5-yl)-8-ethoxy-1,3-dimethyl-N-(3-methylphenyl)-4H-cyclohepta[c]furan-4-imine | C27H25NO4

(4E)-6-(1,3-Benzodioxol-5-yl)-8-ethoxy-1,3-dimethyl-N-(3-methylphenyl)-4H-cyclohepta[c]furan-4-imine

  • Molecular FormulaC27H25NO4
  • Average mass427.492 Da
  • Monoisotopic mass427.178345 Da
  • ChemSpider ID1532264

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-6-(1,3-Benzodioxol-5-yl)-8-ethoxy-1,3-dimethyl-N-(3-methylphenyl)-4H-cyclohepta[c]furan-4-imin [German] [ACD/IUPAC Name]
(4E)-6-(1,3-Benzodioxol-5-yl)-8-ethoxy-1,3-dimethyl-N-(3-methylphenyl)-4H-cyclohepta[c]furan-4-imine [ACD/IUPAC Name]
(4E)-6-(1,3-Benzodioxol-5-yl)-8-éthoxy-1,3-diméthyl-N-(3-méthylphényl)-4H-cyclohepta[c]furan-4-imine [French] [ACD/IUPAC Name]
Benzenamine, N-[(4E)-6-(1,3-benzodioxol-5-yl)-8-ethoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-ylidene]-3-methyl- [ACD/Index Name]
(6-Benzo[1,3]dioxol-5-yl-8-ethoxy-1,3-dimethyl-cyclohepta[c]furan-4-ylidene)-m-tolyl-amine
(E)-N-(6-(benzo[d][1,3]dioxol-5-yl)-8-ethoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-ylidene)-3-methylaniline
332059-14-0 [RN]
6-(1,3-benzodioxol-5-yl)-4-ethoxy-1,3-dimethyl-N-(3-methylphenyl)cyclohepta[c]furan-8-imine
N-[(4E)-6-(1,3-benzodioxol-5-yl)-8-ethoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-ylidene]-3-methylaniline

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

BAS 00888332 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 609.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 87.2±3.0 kJ/mol
    Flash Point: 322.6±31.5 °C
    Index of Refraction: 1.611
    Molar Refractivity: 122.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 7.66
    ACD/LogD (pH 5.5): 6.22
    ACD/BCF (pH 5.5): 31693.96
    ACD/KOC (pH 5.5): 57953.56
    ACD/LogD (pH 7.4): 6.23
    ACD/BCF (pH 7.4): 31770.89
    ACD/KOC (pH 7.4): 58094.23
    Polar Surface Area: 53 Å2
    Polarizability: 48.4±0.5 10-24cm3
    Surface Tension: 41.0±7.0 dyne/cm
    Molar Volume: 351.5±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) =  6.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-011  (Modified Grain method)
    Subcooled liquid VP: 5.33E-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):  0.004948
       log Kow used: 6.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14664 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 :   7.94E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.274E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.58  (KowWin est)
  Log Kaw used:  -5.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3340
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0039  (months      )
   Biowin4 (Primary Survey Model) :   2.9961  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2975
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9739
 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):  7.11E-007 Pa (5.33E-009 mm Hg)
  Log Koa (Koawin est  ): 12.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.22 
       Octanol/air (Koa) model:  0.288 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.958 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 686.4682 E-12 cm3/molecule-sec
      Half-Life =     0.016 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.218 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    53.785004 E-17 cm3/molecule-sec
      Half-Life =     0.021 Days (at 7E11 mol/cm3)
      Half-Life =     30.682 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.422E+004
      Log Koc:  4.871 

 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 = 4.367 (BCF = 2.33e+004)
       log Kow used: 6.58 (estimated)

 Volatilization from Water:
    Henry LC:  7.94E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.525E+004  hours   (635.3 days)
    Half-Life from Model Lake : 1.665E+005  hours   (6938 days)

 Removal In Wastewater Treatment:
    Total removal:              93.54  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.76  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       0.00235         0.216        1000       
   Water     1.87            1.44e+003    1000       
   Soil      31.9            2.88e+003    1000       
   Sediment  66.2            1.3e+004     0          
     Persistence Time: 4.37e+003 hr

    Click to predict properties on the Chemicalize site


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