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ChemSpider 2D Image | 4-[2-(2-Fluorophenyl)ethyl]-1-(4-isopropylphenyl)hexahydrothieno[3,4-b]pyrazin-2(1H)-one 6,6-dioxide | C23H27FN2O3S

4-[2-(2-Fluorophenyl)ethyl]-1-(4-isopropylphenyl)hexahydrothieno[3,4-b]pyrazin-2(1H)-one 6,6-dioxide

  • Molecular FormulaC23H27FN2O3S
  • Average mass430.535 Da
  • Monoisotopic mass430.172638 Da
  • ChemSpider ID21369142

More details:

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

4-[2-(2-Fluorophenyl)ethyl]-1-(4-isopropylphenyl)hexahydrothieno[3,4-b]pyrazin-2(1H)-one 6,6-dioxide [ACD/IUPAC Name]
4-[2-(2-Fluorphenyl)ethyl]-1-(4-isopropylphenyl)hexahydrothieno[3,4-b]pyrazin-2(1H)-on-6,6-dioxid [German] [ACD/IUPAC Name]
6,6-Dioxyde de 4-[2-(2-fluorophényl)éthyl]-1-(4-isopropylphényl)hexahydrothiéno[3,4-b]pyrazin-2(1H)-one [French] [ACD/IUPAC Name]
Thieno[3,4-b]pyrazin-2(1H)-one, 4-[2-(2-fluorophenyl)ethyl]hexahydro-1-[4-(1-methylethyl)phenyl]-, 6,6-dioxide [ACD/Index Name]
1-[2-(2-fluorophenyl)ethyl]-6,6-dioxo-4-(4-propan-2-ylphenyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 666.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.9±3.0 kJ/mol
    Flash Point: 356.7±31.5 °C
    Index of Refraction: 1.586
    Molar Refractivity: 115.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.01
    ACD/LogD (pH 5.5): 3.23
    ACD/BCF (pH 5.5): 166.04
    ACD/KOC (pH 5.5): 1346.51
    ACD/LogD (pH 7.4): 3.23
    ACD/BCF (pH 7.4): 168.21
    ACD/KOC (pH 7.4): 1364.11
    Polar Surface Area: 66 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 46.8±3.0 dyne/cm
    Molar Volume: 342.6±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-012  (Modified Grain method)
    Subcooled liquid VP: 7.15E-010 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):  38.35
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  107.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.66E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.786E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -12.565  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1532
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3821  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0204  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3749
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1875
 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):  9.53E-008 Pa (7.15E-010 mm Hg)
  Log Koa (Koawin est  ): 14.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.5 
       Octanol/air (Koa) model:  90.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.1800 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.909 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.319E+005
      Log Koc:  5.120 

 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 = 0.844 (BCF = 6.975)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  6.66E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.824E+011  hours   (7.6E+009 days)
    Half-Life from Model Lake :  1.99E+012  hours   (8.291E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       6.05e-005       1.82         1000       
   Water     23.4            4.32e+003    1000       
   Soil      76.5            8.64e+003    1000       
   Sediment  0.0948          3.89e+004    0          
     Persistence Time: 3.01e+003 hr

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