ChemSpider 2D Image | MFCD00796913 | C19H16O2S2

MFCD00796913

  • Molecular FormulaC19H16O2S2
  • Average mass340.459 Da
  • Monoisotopic mass340.059174 Da
  • ChemSpider ID3546196

More details:

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

1,5-Pentanedione, 3-phenyl-1,5-di-2-thienyl- [ACD/Index Name]
3-Phenyl-1,5-di(2-thienyl)-1,5-pentandion [German] [ACD/IUPAC Name]
3-Phenyl-1,5-di(2-thienyl)-1,5-pentanedione [ACD/IUPAC Name]
3-Phényl-1,5-di(2-thiényl)-1,5-pentanedione [French] [ACD/IUPAC Name]
3-Phenyl-1,5-di(2-thienyl)pentane-1,5-dione
3-PHENYL-1,5-DI-THIOPHEN-2-YL-PENTANE-1,5-DIONE
MFCD00796913
3-Phenyl-1,5-bis(thiophen-2-yl)pentane-1,5-dione
76115-65-6 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 524.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 270.8±30.1 °C
Index of Refraction: 1.632
Molar Refractivity: 96.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.42
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1353.83
ACD/KOC (pH 5.5): 6069.76
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1353.83
ACD/KOC (pH 7.4): 6069.76
Polar Surface Area: 91 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 270.3±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88E-009  (Modified Grain method)
    Subcooled liquid VP: 2.39E-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):  0.5951
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0726 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.49E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.921E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -8.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7819
   Biowin2 (Non-Linear Model)     :   0.4120
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3490  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2485  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1142
   Biowin6 (MITI Non-Linear Model):   0.0394
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8086
 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):  3.19E-005 Pa (2.39E-007 mm Hg)
  Log Koa (Koawin est  ): 13.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0941 
       Octanol/air (Koa) model:  6.44 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.773 
       Mackay model           :  0.883 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.2901 E-12 cm3/molecule-sec
      Half-Life =     0.342 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.102 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.828 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.268E+004
      Log Koc:  4.103 

 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 = 2.134 (BCF = 136.2)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  5.49E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.968E+007  hours   (8.199E+005 days)
    Half-Life from Model Lake : 2.147E+008  hours   (8.944E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       0.00205         8.2          1000       
   Water     9.17            900          1000       
   Soil      78.2            1.8e+003     1000       
   Sediment  12.7            8.1e+003     0          
     Persistence Time: 2.09e+003 hr

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