ChemSpider 2D Image | (1E,4E)-1-Phenyl-5-(5-phenyl-2-thienyl)-1,4-pentadien-3-one | C21H16OS

(1E,4E)-1-Phenyl-5-(5-phenyl-2-thienyl)-1,4-pentadien-3-one

  • Molecular FormulaC21H16OS
  • Average mass316.416 Da
  • Monoisotopic mass316.092194 Da
  • ChemSpider ID1462671

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E,4E)-1-Phenyl-5-(5-phenyl-2-thienyl)-1,4-pentadien-3-on [German] [ACD/IUPAC Name]
(1E,4E)-1-Phenyl-5-(5-phenyl-2-thienyl)-1,4-pentadien-3-one [ACD/IUPAC Name]
(1E,4E)-1-Phényl-5-(5-phényl-2-thiényl)-1,4-pentadién-3-one [French] [ACD/IUPAC Name]
(1E,4E)-1-Phenyl-5-(5-phenyl-2-thienyl)penta-1,4-dien-3-one
1,4-Pentadien-3-one, 1-phenyl-5-(5-phenyl-2-thienyl)-, (1E,4E)- [ACD/Index Name]
(1E,4E)-1-phenyl-5-(5-phenylthiophen-2-yl)penta-1,4-dien-3-one
372152-31-3 [RN]

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

ZINC02273704 [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: 516.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.8±3.0 kJ/mol
    Flash Point: 266.1±30.1 °C
    Index of Refraction: 1.675
    Molar Refractivity: 100.6±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.57
    ACD/LogD (pH 5.5): 5.64
    ACD/BCF (pH 5.5): 11456.56
    ACD/KOC (pH 5.5): 27993.69
    ACD/LogD (pH 7.4): 5.64
    ACD/BCF (pH 7.4): 11456.56
    ACD/KOC (pH 7.4): 27993.69
    Polar Surface Area: 45 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 49.5±3.0 dyne/cm
    Molar Volume: 267.7±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) =  5.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.18E-009  (Modified Grain method)
    Subcooled liquid VP: 2.41E-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):  0.1605
       log Kow used: 5.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0086486 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 :   1.15E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.603E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.61  (KowWin est)
  Log Kaw used:  -7.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8599
   Biowin2 (Non-Linear Model)     :   0.8403
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5215  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3788  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0119
   Biowin6 (MITI Non-Linear Model):   0.0145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5587
 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):  3.21E-005 Pa (2.41E-007 mm Hg)
  Log Koa (Koawin est  ): 12.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0934 
       Octanol/air (Koa) model:  2.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.771 
       Mackay model           :  0.882 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.2656 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  65.5856 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.130 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.957 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.827 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.45E+005
      Log Koc:  5.389 

 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 = 3.616 (BCF = 4133)
       log Kow used: 5.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.056E+005  hours   (3.773E+004 days)
    Half-Life from Model Lake :  9.88E+006  hours   (4.117E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              89.52  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.77  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       0.0202          3.21         1000       
   Water     5.3             900          1000       
   Soil      53.1            1.8e+003     1000       
   Sediment  41.6            8.1e+003     0          
     Persistence Time: 2.58e+003 hr

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