ChemSpider 2D Image | 1-(2,5-Dimethyl-4-phenyl-3-thienyl)ethanone | C14H14OS

1-(2,5-Dimethyl-4-phenyl-3-thienyl)ethanone

  • Molecular FormulaC14H14OS
  • Average mass230.325 Da
  • Monoisotopic mass230.076538 Da
  • ChemSpider ID788606

More details:






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

1-(2,5-Dimethyl-4-phenyl-3-thienyl)ethanon [German] [ACD/IUPAC Name]
1-(2,5-Dimethyl-4-phenyl-3-thienyl)ethanone [ACD/IUPAC Name]
1-(2,5-Diméthyl-4-phényl-3-thiényl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(2,5-dimethyl-4-phenyl-3-thienyl)- [ACD/Index Name]
1-(2,5-dimethyl-4-phenylthiophen-3-yl)ethanone
36152-17-7 [RN]
AC1LIBHO
AGN-PC-0JXTVV
MCULE-9689227049
MolPort-002-816-387

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

AI-472/32218026 [DBID]
ZINC00480607 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 313.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.5±3.0 kJ/mol
Flash Point: 143.6±24.6 °C
Index of Refraction: 1.576
Molar Refractivity: 68.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 489.36
ACD/KOC (pH 5.5): 2929.82
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 489.36
ACD/KOC (pH 7.4): 2929.82
Polar Surface Area: 45 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 208.3±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.74E-006  (Modified Grain method)
    Subcooled liquid VP: 7.84E-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):  5.816
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.8797 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.98E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.554E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -4.691  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.041
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8822
   Biowin2 (Non-Linear Model)     :   0.9036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5400  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3610  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2691
   Biowin6 (MITI Non-Linear Model):   0.1135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6379
 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):  0.0105 Pa (7.84E-005 mm Hg)
  Log Koa (Koawin est  ): 9.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000287 
       Octanol/air (Koa) model:  0.00027 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0103 
       Mackay model           :  0.0224 
       Octanol/air (Koa) model:  0.0211 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.0587 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.787 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0164 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2640
      Log Koc:  3.422 

 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 = 1.811 (BCF = 64.77)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  4.98E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1786  hours   (74.41 days)
    Half-Life from Model Lake : 1.961E+004  hours   (817 days)

 Removal In Wastewater Treatment:
    Total removal:              47.98  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.202           5.57         1000       
   Water     15.6            900          1000       
   Soil      75.9            1.8e+003     1000       
   Sediment  8.31            8.1e+003     0          
     Persistence Time: 1.18e+003 hr




                    

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