ChemSpider 2D Image | (2E)-1-(2-Hydroxy-4-methoxyphenyl)-3-(2-thienyl)-2-propen-1-one | C14H12O3S

(2E)-1-(2-Hydroxy-4-methoxyphenyl)-3-(2-thienyl)-2-propen-1-one

  • Molecular FormulaC14H12O3S
  • Average mass260.308 Da
  • Monoisotopic mass260.050720 Da
  • ChemSpider ID4512024

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-(2-Hydroxy-4-methoxyphenyl)-3-(2-thienyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-(2-Hydroxy-4-methoxyphenyl)-3-(2-thienyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-(2-Hydroxy-4-méthoxyphényl)-3-(2-thiényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-1-(2-hydroxy-4-methoxyphenyl)-3-(2-thienyl)prop-2-en-1-one
2-Propen-1-one, 1-(2-hydroxy-4-methoxyphenyl)-3-(2-thienyl)-, (2E)- [ACD/Index Name]
(2E)-1-(2-hydroxy-4-methoxyphenyl)-3-(thiophen-2-yl)prop-2-en-1-one
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(thiophen-2-yl)prop-2-en-1-one
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-thiophen-2-ylprop-2-en-1-one
1-(2-Hydroxy-4-methoxy-phenyl)-3-thiophen-2-yl-propenone
1222540-04-6 [RN]
More...

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

AN-646/41051371 [DBID]
NSC54651 [DBID]
ZINC04279057 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 465.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±3.0 kJ/mol
    Flash Point: 235.6±28.7 °C
    Index of Refraction: 1.655
    Molar Refractivity: 74.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.10
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 554.99
    ACD/KOC (pH 5.5): 3188.24
    ACD/LogD (pH 7.4): 3.52
    ACD/BCF (pH 7.4): 220.57
    ACD/KOC (pH 7.4): 1267.08
    Polar Surface Area: 75 Å2
    Polarizability: 29.4±0.5 10-24cm3
    Surface Tension: 53.6±3.0 dyne/cm
    Molar Volume: 201.7±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-007  (Modified Grain method)
    Subcooled liquid VP: 2.25E-006 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):  40.17
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1049.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.75E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.294E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -7.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8782
   Biowin2 (Non-Linear Model)     :   0.8825
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5997  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5668  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3770
   Biowin6 (MITI Non-Linear Model):   0.1755
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0963
 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):  0.0003 Pa (2.25E-006 mm Hg)
  Log Koa (Koawin est  ): 11.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.01 
       Octanol/air (Koa) model:  0.0446 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.265 
       Mackay model           :  0.444 
       Octanol/air (Koa) model:  0.781 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.7096 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 223.3696 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.582 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.575 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]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.355 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2291
      Log Koc:  3.360 

 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 = 1.429 (BCF = 26.83)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  9.75E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.688E+005  hours   (4.037E+004 days)
    Half-Life from Model Lake : 1.057E+007  hours   (4.404E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       0.00841         1.11         1000       
   Water     12.2            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  2.07            8.1e+003     0          
     Persistence Time: 1.66e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement