ChemSpider 2D Image | {2-Methoxy-5-[(2E)-3-(3-thienyl)-2-propenoyl]phenyl}acetic acid | C16H14O4S

{2-Methoxy-5-[(2E)-3-(3-thienyl)-2-propenoyl]phenyl}acetic acid

  • Molecular FormulaC16H14O4S
  • Average mass302.345 Da
  • Monoisotopic mass302.061279 Da
  • ChemSpider ID6745597

  • Double-bond stereo - Double-bond stereo

More details:

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

{2-Methoxy-5-[(2E)-3-(3-thienyl)-2-propenoyl]phenyl}acetic acid [ACD/IUPAC Name]
{2-Methoxy-5-[(2E)-3-(3-thienyl)-2-propenoyl]phenyl}essigsäure [German] [ACD/IUPAC Name]
Acide {2-méthoxy-5-[(2E)-3-(3-thiényl)-2-propenoyl]phényl}acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, 2-methoxy-5-[(2E)-1-oxo-3-(3-thienyl)-2-propen-1-yl]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 526.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 272.1±30.1 °C
Index of Refraction: 1.641
Molar Refractivity: 83.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 5.85
ACD/KOC (pH 5.5): 46.09
ACD/LogD (pH 7.4): 0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 230.7±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.55E-009  (Modified Grain method)
    Subcooled liquid VP: 3.67E-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):  81.95
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  118.05 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones-acid
       Thiophenes-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.11E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.180E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -11.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8697
   Biowin2 (Non-Linear Model)     :   0.8495
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7402  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7835  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3132
   Biowin6 (MITI Non-Linear Model):   0.0963
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1120
 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):  4.89E-005 Pa (3.67E-007 mm Hg)
  Log Koa (Koawin est  ): 14.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0613 
       Octanol/air (Koa) model:  95.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.689 
       Mackay model           :  0.831 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.9669 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  53.6269 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.518 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.393 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): 0.76 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  223.8
      Log Koc:  2.350 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  6.11E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.666E+010  hours   (6.943E+008 days)
    Half-Life from Model Lake : 1.818E+011  hours   (7.574E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       1.92e-006       4.22         1000       
   Water     12.9            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.287           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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