ChemSpider 2D Image | (2E)-2-[4-(Diethylamino)benzylidene]-1-benzothiophen-3(2H)-one | C19H19NOS

(2E)-2-[4-(Diethylamino)benzylidene]-1-benzothiophen-3(2H)-one

  • Molecular FormulaC19H19NOS
  • Average mass309.425 Da
  • Monoisotopic mass309.118744 Da
  • ChemSpider ID1422156

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-[4-(Diethylamino)benzyliden]-1-benzothiophen-3(2H)-on [German] [ACD/IUPAC Name]
(2E)-2-[4-(Diethylamino)benzylidene]-1-benzothiophen-3(2H)-one [ACD/IUPAC Name]
(2E)-2-[4-(Diéthylamino)benzylidène]-1-benzothiophén-3(2H)-one [French] [ACD/IUPAC Name]
Benzo[b]thiophen-3(2H)-one, 2-[[4-(diethylamino)phenyl]methylene]-, (2E)- [ACD/Index Name]
(2E)-2-[[4-(diethylamino)phenyl]methylidene]-1-benzothiophen-3-one
(2E)-2-{[4-(DIETHYLAMINO)PHENYL]METHYLIDENE}-1-BENZOTHIOPHEN-3-ONE
2-(4-Diethylamino-benzylidene)-benzo[b]thiophen-3-one
2-{[4-(diethylamino)phenyl]methylene}benzo[b]thiophen-3-one
53338-89-9 [RN]
JJJKYUNFYMLECP-QGOAFFKASA-N

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

A1412/0063149 [DBID]
AG-205/36957151 [DBID]
ZINC00063599 [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: 488.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±3.0 kJ/mol
    Flash Point: 249.4±28.7 °C
    Index of Refraction: 1.686
    Molar Refractivity: 96.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.28
    ACD/LogD (pH 5.5): 4.80
    ACD/BCF (pH 5.5): 2369.88
    ACD/KOC (pH 5.5): 8116.91
    ACD/LogD (pH 7.4): 4.96
    ACD/BCF (pH 7.4): 3470.93
    ACD/KOC (pH 7.4): 11888.07
    Polar Surface Area: 46 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 55.9±3.0 dyne/cm
    Molar Volume: 253.3±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-008  (Modified Grain method)
    Subcooled liquid VP: 1.17E-006 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):  0.4014
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24808 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.215E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -8.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4018
   Biowin2 (Non-Linear Model)     :   0.0169
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2381  (months      )
   Biowin4 (Primary Survey Model) :   3.0911  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0039
   Biowin6 (MITI Non-Linear Model):   0.0107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5748
 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):  0.000156 Pa (1.17E-006 mm Hg)
  Log Koa (Koawin est  ): 13.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0192 
       Octanol/air (Koa) model:  4.43 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.41 
       Mackay model           :  0.606 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 197.3657 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.650 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.508 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.128E+004
      Log Koc:  4.052 

 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 = 2.455 (BCF = 284.8)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.904E+006  hours   (2.043E+005 days)
    Half-Life from Model Lake :  5.35E+007  hours   (2.229E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       0.00137         1.18         1000       
   Water     5.51            1.44e+003    1000       
   Soil      69.2            2.88e+003    1000       
   Sediment  25.3            1.3e+004     0          
     Persistence Time: 3.64e+003 hr

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