ChemSpider 2D Image | (4E)-4-(2-Thienylmethylene)-3,4-dihydro-1-benzothiepin-5(2H)-one | C15H12OS2

(4E)-4-(2-Thienylmethylene)-3,4-dihydro-1-benzothiepin-5(2H)-one

  • Molecular FormulaC15H12OS2
  • Average mass272.385 Da
  • Monoisotopic mass272.032959 Da
  • ChemSpider ID4742547

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-4-(2-Thienylmethylen)-3,4-dihydro-1-benzothiepin-5(2H)-on [German] [ACD/IUPAC Name]
(4E)-4-(2-Thienylmethylene)-3,4-dihydro-1-benzothiepin-5(2H)-one [ACD/IUPAC Name]
(4E)-4-(2-Thiénylméthylène)-3,4-dihydro-1-benzothiépin-5(2H)-one [French] [ACD/IUPAC Name]
1-Benzothiepin-5(2H)-one, 3,4-dihydro-4-(2-thienylmethylene)-, (4E)- [ACD/Index Name]
(4E)-4-[(thiophen-2-yl)methylidene]-2,3,4,5-tetrahydro-1-benzothiepin-5-one
4-[(E)-2-thienylmethylidene]-3,4-dihydro-1-benzothiepin-5(2H)-one
924275-80-9 [RN]
MFCD02082836 [MDL number]

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

ZINC04060923 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 453.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.3±3.0 kJ/mol
    Flash Point: 228.0±28.7 °C
    Index of Refraction: 1.703
    Molar Refractivity: 80.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.88
    ACD/LogD (pH 5.5): 4.38
    ACD/BCF (pH 5.5): 1249.05
    ACD/KOC (pH 5.5): 5729.69
    ACD/LogD (pH 7.4): 4.38
    ACD/BCF (pH 7.4): 1249.05
    ACD/KOC (pH 7.4): 5729.69
    Polar Surface Area: 71 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 58.4±3.0 dyne/cm
    Molar Volume: 207.2±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-007  (Modified Grain method)
    Subcooled liquid VP: 5.27E-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):  1.328
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.52572 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.829E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -6.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.815
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6247
   Biowin2 (Non-Linear Model)     :   0.2121
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5748  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4325  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1227
   Biowin6 (MITI Non-Linear Model):   0.0406
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5374
 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):  0.000703 Pa (5.27E-006 mm Hg)
  Log Koa (Koawin est  ): 11.815
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00427 
       Octanol/air (Koa) model:  0.16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.134 
       Mackay model           :  0.255 
       Octanol/air (Koa) model:  0.928 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.9437 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.106 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.194 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.196E+004
      Log Koc:  4.078 

 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 = 2.179 (BCF = 151.1)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.819E+005  hours   (1.591E+004 days)
    Half-Life from Model Lake : 4.167E+006  hours   (1.736E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       0.0137          1.36         1000       
   Water     10.1            900          1000       
   Soil      74              1.8e+003     1000       
   Sediment  15.9            8.1e+003     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement