ChemSpider 2D Image | 2-Acetyl-1-benzothiophen-3-yl 2-acetoxybenzoate | C19H14O5S

2-Acetyl-1-benzothiophen-3-yl 2-acetoxybenzoate

  • Molecular FormulaC19H14O5S
  • Average mass354.376 Da
  • Monoisotopic mass354.056183 Da
  • ChemSpider ID1464756

More details:

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

2-Acétoxybenzoate de 2-acétyl-1-benzothiophén-3-yle [French] [ACD/IUPAC Name]
2-Acetyl-1-benzothiophen-3-yl 2-acetoxybenzoate [ACD/IUPAC Name]
2-Acetyl-1-benzothiophen-3-yl-2-acetoxybenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 2-(acetyloxy)-, 2-acetylbenzo[b]thien-3-yl ester [ACD/Index Name]
(2-ACETYL-1-BENZOTHIOPHEN-3-YL) 2-ACETYLOXYBENZOATE
2-[(2-acetylbenzo[b]thiophen-3-yl)oxycarbonyl]phenyl acetate
2-Acetoxy-benzoic acid 2-acetyl-benzo[b]thiophen-3-yl ester
2-acetyl-1-benzothiophen-3-yl 2-(acetyloxy)benzoate
2-acetylbenzo[b]thiophen-3-yl 2-acetoxybenzoate
372506-16-6 [RN]

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

ZINC02277849 [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: 575.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.2±3.0 kJ/mol
    Flash Point: 301.8±28.7 °C
    Index of Refraction: 1.638
    Molar Refractivity: 95.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.22
    ACD/LogD (pH 5.5): 4.06
    ACD/BCF (pH 5.5): 712.45
    ACD/KOC (pH 5.5): 3833.56
    ACD/LogD (pH 7.4): 4.06
    ACD/BCF (pH 7.4): 712.45
    ACD/KOC (pH 7.4): 3833.56
    Polar Surface Area: 98 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 53.5±3.0 dyne/cm
    Molar Volume: 265.6±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.92E-009  (Modified Grain method)
    Subcooled liquid VP: 2.26E-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):  8.542
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.058 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.232E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -9.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9340
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6740  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7722  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5296
   Biowin6 (MITI Non-Linear Model):   0.2731
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1347
 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):  3.01E-005 Pa (2.26E-007 mm Hg)
  Log Koa (Koawin est  ): 12.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0996 
       Octanol/air (Koa) model:  0.841 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.782 
       Mackay model           :  0.888 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.1626 E-12 cm3/molecule-sec
      Half-Life =     0.589 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.067 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.835 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1325
      Log Koc:  3.122 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.714E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.681  days   
  Kb Half-Life at pH 7:      46.805  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.015 (BCF = 10.36)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.397E+007  hours   (3.082E+006 days)
    Half-Life from Model Lake :  8.07E+008  hours   (3.362E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       0.000638        14.1         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.566           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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