Found 253 results

Search term: MF = 'C_{19}H_{18}O_{3}S'
ChemSpider 2D Image | Ethyl 2-oxo-6-phenyl-4-(2-thienyl)-3-cyclohexene-1-carboxylate | C19H18O3S

Ethyl 2-oxo-6-phenyl-4-(2-thienyl)-3-cyclohexene-1-carboxylate

  • Molecular FormulaC19H18O3S
  • Average mass326.409 Da
  • Monoisotopic mass326.097656 Da
  • ChemSpider ID3545560

More details:

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

2-Oxo-6-phényl-4-(2-thiényl)-3-cyclohexène-1-carboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Cyclohexene-1-carboxylic acid, 2-oxo-6-phenyl-4-(2-thienyl)-, ethyl ester [ACD/Index Name]
Ethyl 2-oxo-6-phenyl-4-(2-thienyl)-3-cyclohexene-1-carboxylate [ACD/IUPAC Name]
Ethyl-2-oxo-6-phenyl-4-(2-thienyl)-3-cyclohexen-1-carboxylat [German] [ACD/IUPAC Name]
57320-22-6 [RN]
ethyl 2-oxo-6-phenyl-4-(thiophen-2-yl)cyclohex-3-ene-1-carboxylate
ethyl 2-oxo-6-phenyl-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate
ethyl 3-oxo-5-(thiophen-2-yl)-1,2,3,6-tetrahydro-[1,1'-biphenyl]-2-carboxylate

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

MLS000720332 [DBID]
SMR000236174 [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: 452.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.2±3.0 kJ/mol
    Flash Point: 227.7±28.7 °C
    Index of Refraction: 1.593
    Molar Refractivity: 90.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.47
    ACD/LogD (pH 5.5): 4.31
    ACD/BCF (pH 5.5): 1110.42
    ACD/KOC (pH 5.5): 5266.88
    ACD/LogD (pH 7.4): 4.31
    ACD/BCF (pH 7.4): 1106.85
    ACD/KOC (pH 7.4): 5249.97
    Polar Surface Area: 72 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 48.9±3.0 dyne/cm
    Molar Volume: 266.2±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-008  (Modified Grain method)
    Subcooled liquid VP: 7.74E-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):  1.571
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27077 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.096E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -8.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9559
   Biowin2 (Non-Linear Model)     :   0.9876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5427  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5199  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3467
   Biowin6 (MITI Non-Linear Model):   0.1407
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2182
 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):  0.000103 Pa (7.74E-007 mm Hg)
  Log Koa (Koawin est  ): 12.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0291 
       Octanol/air (Koa) model:  0.966 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.512 
       Mackay model           :  0.699 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.4671 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.229 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.606 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.056E+004
      Log Koc:  4.023 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.249E-005  L/mol-sec
  Kb Half-Life at pH 8:     675.915  years  
  Kb Half-Life at pH 7:    6759.149  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.670 (BCF = 467.4)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.099E+006  hours   (2.958E+005 days)
    Half-Life from Model Lake : 7.745E+007  hours   (3.227E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.00233         1.11         1000       
   Water     10.6            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  6.03            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

    Click to predict properties on the Chemicalize site


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