ChemSpider 2D Image | CHEMBRDG-BB 5354878 | C15H14O2S

CHEMBRDG-BB 5354878

  • Molecular FormulaC15H14O2S
  • Average mass258.336 Da
  • Monoisotopic mass258.071442 Da
  • ChemSpider ID4490208

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-(4-Ethoxyphenyl)-3-(2-thienyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-(4-Ethoxyphenyl)-3-(2-thienyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-(4-Éthoxyphényl)-3-(2-thiényl)-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 1-(4-ethoxyphenyl)-3-(2-thienyl)-, (2E)- [ACD/Index Name]
6028-88-2 [RN]
CHEMBRDG-BB 5354878
(2E)-1-(4-ETHOXYPHENYL)-3-(2-THIENYL)PROP-2-EN-1-ONE
(2E)-1-(4-ethoxyphenyl)-3-(thiophen-2-yl)prop-2-en-1-one
(E)-1-(4-ethoxyphenyl)-3-thiophen-2-ylprop-2-en-1-one
1-(4-Ethoxyphenyl)-3-(thiophen-2-yl)prop-2-en-1-one
More...

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

AH-487/36443045 [DBID]
BAS 00413692 [DBID]
ZINC04363314 [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: 417.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.0±3.0 kJ/mol
    Flash Point: 206.0±28.7 °C
    Index of Refraction: 1.616
    Molar Refractivity: 76.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.53
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 560.72
    ACD/KOC (pH 5.5): 3229.64
    ACD/LogD (pH 7.4): 3.92
    ACD/BCF (pH 7.4): 560.72
    ACD/KOC (pH 7.4): 3229.64
    Polar Surface Area: 55 Å2
    Polarizability: 30.4±0.5 10-24cm3
    Surface Tension: 45.4±3.0 dyne/cm
    Molar Volume: 219.8±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-006  (Modified Grain method)
    Subcooled liquid VP: 3.8E-005 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):  7.397
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.643 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.88E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.650E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -6.394  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.444
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7633
   Biowin2 (Non-Linear Model)     :   0.7569
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5477  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5299  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3763
   Biowin6 (MITI Non-Linear Model):   0.1932
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2464
 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):  0.00507 Pa (3.8E-005 mm Hg)
  Log Koa (Koawin est  ): 10.444
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000592 
       Octanol/air (Koa) model:  0.00682 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0209 
       Mackay model           :  0.0452 
       Octanol/air (Koa) model:  0.353 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.4760 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  57.1360 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.356 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.246 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): 0.0331 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2556
      Log Koc:  3.408 

 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 = 1.578 (BCF = 37.87)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  9.88E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.525E+004  hours   (3969 days)
    Half-Life from Model Lake : 1.039E+006  hours   (4.33E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       0.0499          3.99         1000       
   Water     12.7            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  3.37            8.1e+003     0          
     Persistence Time: 1.56e+003 hr

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