Found 7 results

Search term: MF = 'C_{28}H_{18}O_{4}S'
ChemSpider 2D Image | 4-(6-(Benzoyloxy)benzo[b]thiophen-2-yl)phenyl benzoate | C28H18O4S

4-(6-(Benzoyloxy)benzo[b]thiophen-2-yl)phenyl benzoate

  • Molecular FormulaC28H18O4S
  • Average mass450.505 Da
  • Monoisotopic mass450.092590 Da
  • ChemSpider ID8087255

More details:

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

4-(6-(Benzoyloxy)benzo[b]thiophen-2-yl)phenyl benzoate
4-[6-(Benzoyloxy)-1-benzothiophen-2-yl]phenyl benzoate [ACD/IUPAC Name]
4-[6-(Benzoyloxy)-1-benzothiophen-2-yl]phenyl-benzoat [German] [ACD/IUPAC Name]
84449-64-9 [RN]
Benzo[b]thiophene-6-ol, 2-[4-(benzoyloxy)phenyl]-, 6-benzoate
Benzo[b]thiophene-6-ol, 2-[4-(benzoyloxy)phenyl]-, benzoate [ACD/Index Name]
Benzoate de 4-[6-(benzoyloxy)-1-benzothiophén-2-yl]phényle [French] [ACD/IUPAC Name]
[4-(6-benzoyloxy-1-benzothiophen-2-yl)phenyl] benzoate
[84449-64-9] [RN]
2-(4-(benzoyloxy)phenyl)benzo(b)thiophene-6-ol 6-benzoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 644.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.1±3.0 kJ/mol
    Flash Point: 343.8±28.7 °C
    Index of Refraction: 1.680
    Molar Refractivity: 130.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 9.03
    ACD/LogD (pH 5.5): 7.81
    ACD/BCF (pH 5.5): 508753.81
    ACD/KOC (pH 5.5): 422950.78
    ACD/LogD (pH 7.4): 7.81
    ACD/BCF (pH 7.4): 508753.81
    ACD/KOC (pH 7.4): 422950.78
    Polar Surface Area: 81 Å2
    Polarizability: 51.7±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 345.1±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) =  6.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.91E-013  (Modified Grain method)
    Subcooled liquid VP: 1.48E-010 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):  0.002061
       log Kow used: 6.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00046197 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.412E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.86  (KowWin est)
  Log Kaw used:  -8.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.155
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1376
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5280  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6655  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2073
   Biowin6 (MITI Non-Linear Model):   0.0315
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1016
 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):  1.97E-008 Pa (1.48E-010 mm Hg)
  Log Koa (Koawin est  ): 15.155
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  152 
       Octanol/air (Koa) model:  351 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.1315 E-12 cm3/molecule-sec
      Half-Life =     0.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.653 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.93E+006
      Log Koc:  6.594 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.045E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.971  days   
  Kb Half-Life at pH 7:      99.714  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.580 (BCF = 3.801e+004)
       log Kow used: 6.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.002E+007  hours   (4.176E+005 days)
    Half-Life from Model Lake : 1.093E+008  hours   (4.555E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.77  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.00  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       0.0761          7.31         1000       
   Water     2.13            900          1000       
   Soil      32.7            1.8e+003     1000       
   Sediment  65.1            8.1e+003     0          
     Persistence Time: 3.2e+003 hr

    Click to predict properties on the Chemicalize site


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