ChemSpider 2D Image | 4-{2,6-Dimethyl-4-[(E)-2-(2-thienyl)vinyl]phenoxy}-4-oxobutanoic acid | C18H18O4S

4-{2,6-Dimethyl-4-[(E)-2-(2-thienyl)vinyl]phenoxy}-4-oxobutanoic acid

  • Molecular FormulaC18H18O4S
  • Average mass330.398 Da
  • Monoisotopic mass330.092590 Da
  • ChemSpider ID4944345

  • Double-bond stereo - Double-bond stereo

More details:

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

4-{2,6-Dimethyl-4-[(E)-2-(2-thienyl)vinyl]phenoxy}-4-oxobutanoic acid [ACD/IUPAC Name]
4-{2,6-Dimethyl-4-[(E)-2-(2-thienyl)vinyl]phenoxy}-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-{2,6-diméthyl-4-[(E)-2-(2-thiényl)vinyl]phénoxy}-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[2,6-dimethyl-4-[(E)-2-(2-thienyl)ethenyl]phenyl] ester [ACD/Index Name]
(E)-4-(2,6-Dimethyl-4-(2-(thiophen-2-yl)vinyl)phenoxy)-4-oxobutanoic acid
125722-33-0 [RN]
149539-02-6 [RN]
2,6-Dimethyl-4-(2-(2-thienyl)ethenyl)-phenol succinate ester
4-(2,6-Dimethyl-4-(2-(thiophen-2-yl)vinyl)phenoxy)-4-oxobutanoic acid
4-[2,6-Dimethyl-4-(2-thiophen-2-ylethenyl)phenoxy]-4-oxobutanoic acid
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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: 510.5±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 262.6±26.8 °C
Index of Refraction: 1.642
Molar Refractivity: 93.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.81
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 72.35
ACD/KOC (pH 5.5): 335.71
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 1.18
ACD/KOC (pH 7.4): 5.47
Polar Surface Area: 92 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 259.9±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-009  (Modified Grain method)
    Subcooled liquid VP: 1.58E-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):  1.666
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6645 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.73E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.132E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -9.400  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.180
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9465
   Biowin2 (Non-Linear Model)     :   0.9851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8241  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8485  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4893
   Biowin6 (MITI Non-Linear Model):   0.2140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1211
 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):  2.11E-005 Pa (1.58E-007 mm Hg)
  Log Koa (Koawin est  ): 14.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  37.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.837 
       Mackay model           :  0.919 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.5460 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  84.1460 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.677 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.525 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): 0.878 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2437
      Log Koc:  3.387 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.798E-001  L/mol-sec
  Kb Half-Life at pH 8:      10.287  days   
  Kb Half-Life at pH 7:     102.868  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  9.73E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.094E+008  hours   (4.557E+006 days)
    Half-Life from Model Lake : 1.193E+009  hours   (4.972E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       0.00128         1.32         1000       
   Water     13.9            360          1000       
   Soil      76.3            720          1000       
   Sediment  9.83            3.24e+003    0          
     Persistence Time: 855 hr

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