ChemSpider 2D Image | (2E)-3-(1,3-Benzodioxol-5-yl)-1-(2-thienyl)-2-propen-1-one | C14H10O3S

(2E)-3-(1,3-Benzodioxol-5-yl)-1-(2-thienyl)-2-propen-1-one

  • Molecular FormulaC14H10O3S
  • Average mass258.292 Da
  • Monoisotopic mass258.035065 Da
  • ChemSpider ID4687521

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(1,3-Benzodioxol-5-yl)-1-(2-thienyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-(1,3-Benzodioxol-5-yl)-1-(2-thienyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-(1,3-Benzodioxol-5-yl)-1-(2-thiényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-3-(1,3-Benzodioxol-5-yl)-1-(2-thienyl)prop-2-en-1-one
2-Propen-1-one, 3-(1,3-benzodioxol-5-yl)-1-(2-thienyl)-, (2E)- [ACD/Index Name]
(2E)-3-(1,3-benzodioxol-5-yl)-1-(thiophen-2-yl)prop-2-en-1-one
(2E)-3-(2H-1,3-benzodioxol-5-yl)-1-(thiophen-2-yl)prop-2-en-1-one
(2E)-3-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-1-(2-thienyl)prop-2-en-1-one
(E)-3-(1,3-benzodioxol-5-yl)-1-thiophen-2-ylprop-2-en-1-one
(E)-3-(benzo[d][1,3]dioxol-5-yl)-1-(thiophen-2-yl)prop-2-en-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00917453 [DBID]
ZINC04582854 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 415.7±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.9±3.0 kJ/mol
    Flash Point: 205.2±26.5 °C
    Index of Refraction: 1.676
    Molar Refractivity: 71.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.74
    ACD/LogD (pH 5.5): 2.96
    ACD/BCF (pH 5.5): 104.65
    ACD/KOC (pH 5.5): 971.29
    ACD/LogD (pH 7.4): 2.96
    ACD/BCF (pH 7.4): 104.65
    ACD/KOC (pH 7.4): 971.29
    Polar Surface Area: 64 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 59.7±3.0 dyne/cm
    Molar Volume: 190.5±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-006  (Modified Grain method)
    Subcooled liquid VP: 2.62E-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):  307.3
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2487.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.07E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.168E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -5.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.929
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0633
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5886  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4334  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1397
   Biowin6 (MITI Non-Linear Model):   0.0273
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8442
 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):  0.00349 Pa (2.62E-005 mm Hg)
  Log Koa (Koawin est  ): 7.929
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000859 
       Octanol/air (Koa) model:  2.08E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0301 
       Mackay model           :  0.0643 
       Octanol/air (Koa) model:  0.00166 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.7763 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.566 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.360000 E-17 cm3/molecule-sec
      Half-Life =     0.214 Days (at 7E11 mol/cm3)
      Half-Life =      5.131 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0472 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.05
      Log Koc:  1.323 

 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 = 0.119 (BCF = 1.316)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  4.07E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.312E+004  hours   (963.4 days)
    Half-Life from Model Lake : 2.524E+005  hours   (1.052E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       0.0465          0.927        1000       
   Water     27.2            900          1000       
   Soil      72.6            1.8e+003     1000       
   Sediment  0.127           8.1e+003     0          
     Persistence Time: 898 hr

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