ChemSpider 2D Image | 2-Acetyl-5-methoxyphenyl (2E)-3-(2-thienyl)acrylate | C16H14O4S

2-Acetyl-5-methoxyphenyl (2E)-3-(2-thienyl)acrylate

  • Molecular FormulaC16H14O4S
  • Average mass302.345 Da
  • Monoisotopic mass302.061279 Da
  • ChemSpider ID4774414

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(2-Thiényl)acrylate de 2-acétyl-5-méthoxyphényle [French] [ACD/IUPAC Name]
2-Acetyl-5-methoxyphenyl (2E)-3-(2-thienyl)acrylate [ACD/IUPAC Name]
2-Acetyl-5-methoxyphenyl-(2E)-3-(2-thienyl)acrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-(2-thienyl)-, 2-acetyl-5-methoxyphenyl ester, (2E)- [ACD/Index Name]

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

ZINC06022725 [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: 502.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 257.9±30.1 °C
Index of Refraction: 1.610
Molar Refractivity: 83.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 192.85
ACD/KOC (pH 5.5): 1504.44
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 192.85
ACD/KOC (pH 7.4): 1504.44
Polar Surface Area: 81 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 240.9±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-007  (Modified Grain method)
    Subcooled liquid VP: 4.63E-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):  24.03
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.171 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.96E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.725E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -8.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9165
   Biowin2 (Non-Linear Model)     :   0.9900
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5906  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6954  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5319
   Biowin6 (MITI Non-Linear Model):   0.3135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0847
 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):  0.000617 Pa (4.63E-006 mm Hg)
  Log Koa (Koawin est  ): 11.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00486 
       Octanol/air (Koa) model:  0.0968 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.149 
       Mackay model           :  0.28 
       Octanol/air (Koa) model:  0.886 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.8484 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  52.5084 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.575 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.444 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.215 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  619.8
      Log Koc:  2.792 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.729E-001  L/mol-sec
  Kb Half-Life at pH 8:      46.385  days   
  Kb Half-Life at pH 7:       1.270  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.890 (BCF = 7.756)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  8.96E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.136E+007  hours   (4.734E+005 days)
    Half-Life from Model Lake :  1.24E+008  hours   (5.165E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       0.000819        4.3          1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.404           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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