ChemSpider 2D Image | 4-(4-Piperidinylidene)-4,9-dihydro-10H-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one | C18H17NOS

4-(4-Piperidinylidene)-4,9-dihydro-10H-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one

  • Molecular FormulaC18H17NOS
  • Average mass295.399 Da
  • Monoisotopic mass295.103088 Da
  • ChemSpider ID8079890

More details:

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

10H-Benzo[4,5]cyclohepta[1,2-b]thiophen-10-one, 4,9-dihydro-4-(4-piperidinylidene)- [ACD/Index Name]
4-(4-Piperidinyliden)-4,9-dihydro-10H-benzo[4,5]cyclohepta[1,2-b]thiophen-10-on [German] [ACD/IUPAC Name]
4-(4-Piperidinylidene)-4,9-dihydro-10H-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one [ACD/IUPAC Name]
4-(4-Pipéridinylidène)-4,9-dihydro-10H-benzo[4,5]cyclohepta[1,2-b]thiophén-10-one [French] [ACD/IUPAC Name]
10H-BENZO[4,5]CYCLOHEPTA[1,2-B]THIOPHEN-10-ONE,4,9-DIHYDRO-4-(4-PIPERIDINYLIDENE)-(WXG03416)
2-(piperidin-4-ylidene)-6-thiatricyclo[8.4.0.0³,⁷]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
2-(piperidin-4-ylidene)-6-thiatricyclo[8.4.0.0³,?]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
34580-20-6 [RN]
4-(piperidin-4-ylidene)-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-10(9H)-one
MFCD00837295
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 484.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.0±3.0 kJ/mol
    Flash Point: 246.8±28.7 °C
    Index of Refraction: 1.648
    Molar Refractivity: 85.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: 5.96
    ACD/LogD (pH 5.5): 1.11
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.71
    ACD/LogD (pH 7.4): 1.48
    ACD/BCF (pH 7.4): 1.75
    ACD/KOC (pH 7.4): 8.77
    Polar Surface Area: 57 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 52.8±3.0 dyne/cm
    Molar Volume: 235.2±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-008  (Modified Grain method)
    Subcooled liquid VP: 6.31E-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):  8.124
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  396.59 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.076E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -9.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.854
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8222
   Biowin2 (Non-Linear Model)     :   0.5120
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4735  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3741  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0569
   Biowin6 (MITI Non-Linear Model):   0.0196
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5529
 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):  8.41E-005 Pa (6.31E-007 mm Hg)
  Log Koa (Koawin est  ): 12.854
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0357 
       Octanol/air (Koa) model:  1.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.563 
       Mackay model           :  0.74 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.0889 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.611 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Fraction sorbed to airborne particulates (phi): 0.652 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.237E+004
      Log Koc:  4.627 

 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 = 1.259 (BCF = 18.15)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.892E+007  hours   (2.872E+006 days)
    Half-Life from Model Lake : 7.519E+008  hours   (3.133E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       0.000236        0.0253       1000       
   Water     12.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  1.26            8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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