ChemSpider 2D Image | (4E)-8-Ethoxy-1,3-dimethyl-N-(3-methylphenyl)-6-(2-thienyl)-4H-cyclohepta[c]furan-4-imine | C24H23NO2S

(4E)-8-Ethoxy-1,3-dimethyl-N-(3-methylphenyl)-6-(2-thienyl)-4H-cyclohepta[c]furan-4-imine

  • Molecular FormulaC24H23NO2S
  • Average mass389.510 Da
  • Monoisotopic mass389.144958 Da
  • ChemSpider ID1271975

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-8-Ethoxy-1,3-dimethyl-N-(3-methylphenyl)-6-(2-thienyl)-4H-cyclohepta[c]furan-4-imin [German] [ACD/IUPAC Name]
(4E)-8-Ethoxy-1,3-dimethyl-N-(3-methylphenyl)-6-(2-thienyl)-4H-cyclohepta[c]furan-4-imine [ACD/IUPAC Name]
(4E)-8-Éthoxy-1,3-diméthyl-N-(3-méthylphényl)-6-(2-thiényl)-4H-cyclohepta[c]furan-4-imine [French] [ACD/IUPAC Name]
Benzenamine, N-[(4E)-8-ethoxy-1,3-dimethyl-6-(2-thienyl)-4H-cyclohepta[c]furan-4-ylidene]-3-methyl- [ACD/Index Name]
N-[(4E)-8-Ethoxy-1,3-dimethyl-6-(2-thienyl)-4H-cyclohepta[c]furan-4-ylidene]-3-methylaniline
(E)-N-(8-ethoxy-1,3-dimethyl-6-(thiophen-2-yl)-4H-cyclohepta[c]furan-4-ylidene)-3-methylaniline
374763-14-1 [RN]
4-ETHOXY-1,3-DIMETHYL-N-(3-METHYLPHENYL)-6-THIOPHEN-2-YLCYCLOHEPTA[C]FURAN-8-IMINE
N-[(4E)-8-ethoxy-1,3-dimethyl-6-(thiophen-2-yl)-4H-cyclohepta[c]furan-4-ylidene]-3-methylaniline

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

ZINC01763837 [DBID]
ZINC05398577 [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: 569.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 298.3±30.1 °C
    Index of Refraction: 1.612
    Molar Refractivity: 115.9±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 7.43
    ACD/LogD (pH 5.5): 6.48
    ACD/BCF (pH 5.5): 49449.17
    ACD/KOC (pH 5.5): 79681.88
    ACD/LogD (pH 7.4): 6.48
    ACD/BCF (pH 7.4): 49568.71
    ACD/KOC (pH 7.4): 79874.49
    Polar Surface Area: 63 Å2
    Polarizability: 45.9±0.5 10-24cm3
    Surface Tension: 40.2±7.0 dyne/cm
    Molar Volume: 333.4±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) =  7.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.99E-010  (Modified Grain method)
    Subcooled liquid VP: 4.44E-008 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):  0.0009001
       log Kow used: 7.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010443 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases
       Vinyl/Allyl Ethers
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.841E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.72  (KowWin est)
  Log Kaw used:  -5.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.985
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3788
   Biowin2 (Non-Linear Model)     :   0.0145
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1052  (months      )
   Biowin4 (Primary Survey Model) :   3.0704  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2011
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4051
 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):  5.92E-006 Pa (4.44E-008 mm Hg)
  Log Koa (Koawin est  ): 12.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.507 
       Octanol/air (Koa) model:  2.37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.948 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 544.5814 E-12 cm3/molecule-sec
      Half-Life =     0.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.141 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): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.721E+006
      Log Koc:  6.571 

 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 = 3.818 (BCF = 6572)
       log Kow used: 7.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8690  hours   (362.1 days)
    Half-Life from Model Lake : 9.497E+004  hours   (3957 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.000442        0.0429       1000       
   Water     1.43            1.44e+003    1000       
   Soil      29.8            2.88e+003    1000       
   Sediment  68.8            1.3e+004     0          
     Persistence Time: 4.65e+003 hr

    Click to predict properties on the Chemicalize site


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