ChemSpider 2D Image | 3-(phenylthio)-1-(2-thienyl)propan-1-one | C13H12OS2

3-(phenylthio)-1-(2-thienyl)propan-1-one

  • Molecular FormulaC13H12OS2
  • Average mass248.364 Da
  • Monoisotopic mass248.032959 Da
  • ChemSpider ID2102537

More details:






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

1-Propanone, 3-(phenylthio)-1-(2-thienyl)- [ACD/Index Name]
3-(Phenylsulfanyl)-1-(2-thienyl)-1-propanon [German] [ACD/IUPAC Name]
3-(Phenylsulfanyl)-1-(2-thienyl)-1-propanone [ACD/IUPAC Name]
3-(Phénylsulfanyl)-1-(2-thiényl)-1-propanone [French] [ACD/IUPAC Name]
3-(phenylthio)-1-(2-thienyl)propan-1-one
3-PHENYLSULFANYL-1-THIOPHEN-2-YLPROPAN-1-ONE

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

Maybridge4_002496 [DBID]
ZINC00172464 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 416.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.0±3.0 kJ/mol
Flash Point: 205.8±23.2 °C
Index of Refraction: 1.632
Molar Refractivity: 71.6±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 462.41
ACD/KOC (pH 5.5): 2813.37
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 462.41
ACD/KOC (pH 7.4): 2813.37
Polar Surface Area: 71 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 52.3±5.0 dyne/cm
Molar Volume: 200.9±5.0 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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.92E-006  (Modified Grain method)
    Subcooled liquid VP: 5.16E-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):  15.27
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.753 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.053E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -6.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.959
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7642
   Biowin2 (Non-Linear Model)     :   0.6960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6499  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4721  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2556
   Biowin6 (MITI Non-Linear Model):   0.1202
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0491
 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):  0.00688 Pa (5.16E-005 mm Hg)
  Log Koa (Koawin est  ): 9.959
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000436 
       Octanol/air (Koa) model:  0.00223 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0155 
       Mackay model           :  0.0337 
       Octanol/air (Koa) model:  0.152 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.5321 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.540 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0246 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3590
      Log Koc:  3.555 

 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 = 1.345 (BCF = 22.11)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.111E+004  hours   (2546 days)
    Half-Life from Model Lake : 6.668E+005  hours   (2.778E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       0.0724          5.08         1000       
   Water     13.4            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  1.76            8.1e+003     0          
     Persistence Time: 1.49e+003 hr




                    

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