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Search term: MF = 'C_{17}H_{18}O_{3}S'
ChemSpider 2D Image | 2-[3-(2-Furyl)-3-oxo-1-(2-thienyl)propyl]cyclohexanone | C17H18O3S

2-[3-(2-Furyl)-3-oxo-1-(2-thienyl)propyl]cyclohexanone

  • Molecular FormulaC17H18O3S
  • Average mass302.388 Da
  • Monoisotopic mass302.097656 Da
  • ChemSpider ID2172261

More details:

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

2-[3-(2-Furyl)-3-oxo-1-(2-thienyl)propyl]cyclohexanon [German] [ACD/IUPAC Name]
2-[3-(2-Furyl)-3-oxo-1-(2-thienyl)propyl]cyclohexanone [ACD/IUPAC Name]
2-[3-(2-Furyl)-3-oxo-1-(2-thiényl)propyl]cyclohexanone [French] [ACD/IUPAC Name]
Cyclohexanone, 2-[3-(2-furanyl)-3-oxo-1-(2-thienyl)propyl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 469.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 237.8±24.6 °C
Index of Refraction: 1.578
Molar Refractivity: 81.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.57
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 131.07
ACD/KOC (pH 5.5): 1141.10
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 131.07
ACD/KOC (pH 7.4): 1141.10
Polar Surface Area: 76 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 246.7±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-007  (Modified Grain method)
    Subcooled liquid VP: 3.74E-006 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):  13.4
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.589 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.25E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.721E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -7.668  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.118
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6719
   Biowin2 (Non-Linear Model)     :   0.1660
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4111  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2985  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2283
   Biowin6 (MITI Non-Linear Model):   0.0905
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0163
 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):  0.000499 Pa (3.74E-006 mm Hg)
  Log Koa (Koawin est  ): 11.118
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00602 
       Octanol/air (Koa) model:  0.0322 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.179 
       Mackay model           :  0.325 
       Octanol/air (Koa) model:  0.72 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.3348 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.242 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.252 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3804
      Log Koc:  3.580 

 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 = 1.118 (BCF = 13.13)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  5.25E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.939E+006  hours   (8.08E+004 days)
    Half-Life from Model Lake : 2.116E+007  hours   (8.815E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       0.00473         2.48         1000       
   Water     12              900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.771           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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