ChemSpider 2D Image | (2E)-5-Ethoxy-2-[(octylamino)methylene]-1-benzothiophen-3(2H)-one | C19H27NO2S

(2E)-5-Ethoxy-2-[(octylamino)methylene]-1-benzothiophen-3(2H)-one

  • Molecular FormulaC19H27NO2S
  • Average mass333.488 Da
  • Monoisotopic mass333.176239 Da
  • ChemSpider ID4864461
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-5-Ethoxy-2-[(octylamino)methylen]-1-benzothiophen-3(2H)-on [German] [ACD/IUPAC Name]
(2E)-5-Ethoxy-2-[(octylamino)methylene]-1-benzothiophen-3(2H)-one [ACD/IUPAC Name]
(2E)-5-Éthoxy-2-[(octylamino)méthylène]-1-benzothiophén-3(2H)-one [French] [ACD/IUPAC Name]
Benzo[b]thiophen-3(2H)-one, 5-ethoxy-2-[(octylamino)methylene]-, (2E)- [ACD/Index Name]
(2E)-5-ethoxy-2-[(octylamino)methylidene]-1-benzothiophen-3(2H)-one
(2E)-5-ETHOXY-2-[(OCTYLAMINO)METHYLIDENE]-1-BENZOTHIOPHEN-3-ONE
5-Ethoxy-2-[1-octylamino-meth-(E)-ylidene]-benzo[b]thiophen-3-one

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

BAS 13119022 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 465.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 235.4±28.7 °C
Index of Refraction: 1.592
Molar Refractivity: 100.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.43
ACD/LogD (pH 5.5): 5.82
ACD/BCF (pH 5.5): 15618.05
ACD/KOC (pH 5.5): 34834.94
ACD/LogD (pH 7.4): 5.83
ACD/BCF (pH 7.4): 15790.20
ACD/KOC (pH 7.4): 35218.90
Polar Surface Area: 64 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 296.6±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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-008  (Modified Grain method)
    Subcooled liquid VP: 7.46E-007 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):  2.248
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30413 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.52E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.279E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.32  (KowWin est)
  Log Kaw used:  -8.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.053
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9898
   Biowin2 (Non-Linear Model)     :   0.9536
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7044  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7338  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4932
   Biowin6 (MITI Non-Linear Model):   0.2032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1707
 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):  9.95E-005 Pa (7.46E-007 mm Hg)
  Log Koa (Koawin est  ): 14.053
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0302 
       Octanol/air (Koa) model:  27.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.521 
       Mackay model           :  0.707 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.4002 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.103 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.614 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.951E+004
      Log Koc:  4.470 

 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 = 1.560 (BCF = 36.32)
       log Kow used: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  4.52E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.365E+007  hours   (9.856E+005 days)
    Half-Life from Model Lake : 2.581E+008  hours   (1.075E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              85.54  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.82  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       0.000593        2.17         1000       
   Water     6.46            900          1000       
   Soil      64.6            1.8e+003     1000       
   Sediment  29              8.1e+003     0          
     Persistence Time: 2.53e+003 hr




                    

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