ChemSpider 2D Image | (2E)-3-(4-Aminophenyl)-1-(2-thienyl)-2-propen-1-one | C13H11NOS

(2E)-3-(4-Aminophenyl)-1-(2-thienyl)-2-propen-1-one

  • Molecular FormulaC13H11NOS
  • Average mass229.298 Da
  • Monoisotopic mass229.056137 Da
  • ChemSpider ID4493656

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(4-Aminophenyl)-1-(2-thienyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-(4-Aminophenyl)-1-(2-thienyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-(4-Aminophényl)-1-(2-thiényl)-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 3-(4-aminophenyl)-1-(2-thienyl)-, (2E)- [ACD/Index Name]
MFCD01159068 [MDL number]
(2E)-3-(4-aminophenyl)-1-(2-thienyl)prop-2-en-1-one
(2E)-3-(4-aminophenyl)-1-(thiophen-2-yl)prop-2-en-1-one
(E)-3-(4-aminophenyl)-1-(2-thienyl)prop-2-en-1-one
(E)-3-(4-aminophenyl)-1-thiophen-2-ylprop-2-en-1-one
(E)-3-(4-AMINO-PHENYL)-1-THIOPHEN-2-YL-PROPENONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00762637 [DBID]
ZINC04181904 [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: 431.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.7±3.0 kJ/mol
    Flash Point: 214.9±28.7 °C
    Index of Refraction: 1.694
    Molar Refractivity: 69.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.33
    ACD/LogD (pH 5.5): 2.44
    ACD/BCF (pH 5.5): 42.05
    ACD/KOC (pH 5.5): 501.16
    ACD/LogD (pH 7.4): 2.46
    ACD/BCF (pH 7.4): 43.38
    ACD/KOC (pH 7.4): 517.05
    Polar Surface Area: 71 Å2
    Polarizability: 27.6±0.5 10-24cm3
    Surface Tension: 57.5±3.0 dyne/cm
    Molar Volume: 181.6±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-006  (Modified Grain method)
    Subcooled liquid VP: 2.53E-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):  199.7
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  813.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.614E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -8.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4115
   Biowin2 (Non-Linear Model)     :   0.0687
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5350  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3863  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0599
   Biowin6 (MITI Non-Linear Model):   0.0269
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6487
 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):  0.00337 Pa (2.53E-005 mm Hg)
  Log Koa (Koawin est  ): 11.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000889 
       Octanol/air (Koa) model:  0.049 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0311 
       Mackay model           :  0.0664 
       Octanol/air (Koa) model:  0.797 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.6320 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 132.2920 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.990 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.970 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): 0.0488 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  526.9
      Log Koc:  2.722 

 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 = 0.432 (BCF = 2.702)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.992E+007  hours   (8.301E+005 days)
    Half-Life from Model Lake : 2.173E+008  hours   (9.056E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       0.000376        1.84         1000       
   Water     15.5            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  0.142           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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