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Search term: MF = 'C_{20}H_{16}O_{3}S'
ChemSpider 2D Image | 2-Methoxy-4-[(E)-2-phenylvinyl]phenyl 2-thiophenecarboxylate | C20H16O3S

2-Methoxy-4-[(E)-2-phenylvinyl]phenyl 2-thiophenecarboxylate

  • Molecular FormulaC20H16O3S
  • Average mass336.404 Da
  • Monoisotopic mass336.082001 Da
  • ChemSpider ID627341

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Methoxy-4-[(E)-2-phenylvinyl]phenyl 2-thiophenecarboxylate [ACD/IUPAC Name]
2-Methoxy-4-[(E)-2-phenylvinyl]phenyl thiophene-2-carboxylate
2-Methoxy-4-[(E)-2-phenylvinyl]phenyl-2-thiophencarboxylat [German] [ACD/IUPAC Name]
2-Thiophènecarboxylate de 2-méthoxy-4-[(E)-2-phénylvinyl]phényle [French] [ACD/IUPAC Name]
2-Thiophenecarboxylic acid, 2-methoxy-4-[(E)-2-phenylethenyl]phenyl ester [ACD/Index Name]
(E)-2-methoxy-4-styrylphenyl thiophene-2-carboxylate
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] thiophene-2-carboxylate
2-methoxy-4-[(E)-2-phenylethenyl]phenyl thiophene-2-carboxylate
302802-90-0 [RN]
4-((1E)-2-phenylvinyl)-2-methoxyphenyl thiophene-2-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/13428167 [DBID]
ZINC00118471 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 530.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.5±3.0 kJ/mol
    Flash Point: 274.4±30.1 °C
    Index of Refraction: 1.667
    Molar Refractivity: 100.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.80
    ACD/LogD (pH 5.5): 5.35
    ACD/BCF (pH 5.5): 6862.36
    ACD/KOC (pH 5.5): 19397.19
    ACD/LogD (pH 7.4): 5.35
    ACD/BCF (pH 7.4): 6862.36
    ACD/KOC (pH 7.4): 19397.19
    Polar Surface Area: 64 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 50.7±3.0 dyne/cm
    Molar Volume: 269.5±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) =  5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-008  (Modified Grain method)
    Subcooled liquid VP: 5.28E-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):  0.1571
       log Kow used: 5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.090281 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.47E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.057E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.48  (KowWin est)
  Log Kaw used:  -6.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0216
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5599  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6734  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3535
   Biowin6 (MITI Non-Linear Model):   0.1172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1278
 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):  7.04E-005 Pa (5.28E-007 mm Hg)
  Log Koa (Koawin est  ): 11.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0426 
       Octanol/air (Koa) model:  0.191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.606 
       Mackay model           :  0.773 
       Octanol/air (Koa) model:  0.939 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.6000 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  90.2000 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.554 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.423 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.69 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.385E+004
      Log Koc:  4.924 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.336E-001  L/mol-sec
  Kb Half-Life at pH 8:      24.048  days   
  Kb Half-Life at pH 7:     240.482  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.517 (BCF = 3292)
       log Kow used: 5.48 (estimated)

 Volatilization from Water:
    Henry LC:  9.47E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.134E+005  hours   (4725 days)
    Half-Life from Model Lake : 1.237E+006  hours   (5.155E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              88.02  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.28  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       0.0254          1.28         1000       
   Water     7.02            900          1000       
   Soil      49.7            1.8e+003     1000       
   Sediment  43.2            8.1e+003     0          
     Persistence Time: 1.99e+003 hr

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