ChemSpider 2D Image | 1-[4-(3-Thienyl)phenyl]ethanone | C12H10OS

1-[4-(3-Thienyl)phenyl]ethanone

  • Molecular FormulaC12H10OS
  • Average mass202.272 Da
  • Monoisotopic mass202.045242 Da
  • ChemSpider ID3526222

More details:

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

1-(4-Thiophen-3-yl-phenyl)-ethanone
1-[4-(3-Thienyl)phenyl]ethanon [German] [ACD/IUPAC Name]
1-[4-(3-Thienyl)phenyl]ethanone [ACD/IUPAC Name]
1-[4-(3-Thiényl)phényl]éthanone [French] [ACD/IUPAC Name]
1-[4-(Thiophen-3-yl)phenyl]ethan-1-one
172035-84-6 [RN]
Ethanone, 1-[4-(3-thienyl)phenyl]- [ACD/Index Name]
1-(4-(Thiophen-3-yl)phenyl)ethanone
1-(4-Thiophen-3-ylphenyl)ethanone
1-[4-(3-thiophenyl)phenyl]ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02577561 [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: 298.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.9±3.0 kJ/mol
Flash Point: 134.6±20.4 °C
Index of Refraction: 1.589
Molar Refractivity: 59.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 186.77
ACD/KOC (pH 5.5): 1470.33
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 186.77
ACD/KOC (pH 7.4): 1470.33
Polar Surface Area: 45 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 175.7±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.76E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000283 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):  70.34
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97.512 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.09E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.801E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -4.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.037
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6581
   Biowin2 (Non-Linear Model)     :   0.4215
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7297  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5337  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2861
   Biowin6 (MITI Non-Linear Model):   0.1652
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3034
 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):  0.0377 Pa (0.000283 mm Hg)
  Log Koa (Koawin est  ): 8.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.95E-005 
       Octanol/air (Koa) model:  2.67E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00286 
       Mackay model           :  0.00632 
       Octanol/air (Koa) model:  0.00213 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.7458 E-12 cm3/molecule-sec
      Half-Life =     0.542 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.500 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00459 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  946.2
      Log Koc:  2.976 

 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 = 0.969 (BCF = 9.3)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.09E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2037  hours   (84.89 days)
    Half-Life from Model Lake : 2.234E+004  hours   (931 days)

 Removal In Wastewater Treatment:
    Total removal:               8.64  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.43            13           1000       
   Water     17.8            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  0.732           8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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