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ChemSpider 2D Image | 1-[5-(4-Methoxyphenyl)-2-thienyl]ethanone | C13H12O2S

1-[5-(4-Methoxyphenyl)-2-thienyl]ethanone

  • Molecular FormulaC13H12O2S
  • Average mass232.298 Da
  • Monoisotopic mass232.055801 Da
  • ChemSpider ID788812

More details:






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

1-[5-(4-Methoxyphenyl)-2-thienyl]ethanon [German] [ACD/IUPAC Name]
1-[5-(4-Methoxyphenyl)-2-thienyl]ethanone [ACD/IUPAC Name]
1-[5-(4-Méthoxyphényl)-2-thiényl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[5-(4-methoxyphenyl)-2-thienyl]- [ACD/Index Name]
T5SJ BV1 ER DO1 [WLN]
1-(5-(4-Methoxyphenyl)thiophen-2-yl)ethanone
1-[5-(4-Methoxyphenyl)-2-thienyl]-1-ethanone
1-[5-(4-methoxyphenyl)thiophen-2-yl]ethan-1-one
1-[5-(4-METHOXYPHENYL)THIOPHEN-2-YL]ETHANONE
13918-67-7 [RN]
More...

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

AI-942/13331854 [DBID]
ZINC00480888 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 398.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.9±3.0 kJ/mol
Flash Point: 194.7±26.5 °C
Index of Refraction: 1.574
Molar Refractivity: 65.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 168.06
ACD/KOC (pH 5.5): 1363.32
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 168.06
ACD/KOC (pH 7.4): 1363.32
Polar Surface Area: 55 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 199.7±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.57E-006  (Modified Grain method)
    Subcooled liquid VP: 7.64E-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):  41.65
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.696 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.289E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -6.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7757
   Biowin2 (Non-Linear Model)     :   0.8184
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6052  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5675  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3842
   Biowin6 (MITI Non-Linear Model):   0.2202
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1095
 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):  0.0102 Pa (7.64E-005 mm Hg)
  Log Koa (Koawin est  ): 9.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000295 
       Octanol/air (Koa) model:  0.000543 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0105 
       Mackay model           :  0.023 
       Octanol/air (Koa) model:  0.0416 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.3862 E-12 cm3/molecule-sec
      Half-Life =     0.341 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.089 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  673.5
      Log Koc:  2.828 

 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 = 1.031 (BCF = 10.73)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.688E+004  hours   (1536 days)
    Half-Life from Model Lake : 4.024E+005  hours   (1.677E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       0.116           8.18         1000       
   Water     14.2            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  0.704           8.1e+003     0          
     Persistence Time: 1.45e+003 hr




                    

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