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Search term: MF = 'C_{22}H_{21}F_{3}N_{2}O_{4}S'

ChemSpider 2D Image | 1-(3,4-Dimethoxyphenyl)-2-{[2-(trifluoromethyl)phenyl]sulfonyl}-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine | C22H21F3N2O4S

1-(3,4-Dimethoxyphenyl)-2-{[2-(trifluoromethyl)phenyl]sulfonyl}-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

  • Molecular FormulaC22H21F3N2O4S
  • Average mass466.473 Da
  • Monoisotopic mass466.117401 Da
  • ChemSpider ID18443213

More details:






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

1-(3,4-Dimethoxyphenyl)-2-{[2-(trifluormethyl)phenyl]sulfonyl}-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin [German] [ACD/IUPAC Name]
1-(3,4-Dimethoxyphenyl)-2-{[2-(trifluoromethyl)phenyl]sulfonyl}-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine [ACD/IUPAC Name]
1-(3,4-Diméthoxyphényl)-2-{[2-(trifluorométhyl)phényl]sulfonyl}-1,2,3,4-tétrahydropyrrolo[1,2-a]pyrazine [French] [ACD/IUPAC Name]
Pyrrolo[1,2-a]pyrazine, 1-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydro-2-[[2-(trifluoromethyl)phenyl]sulfonyl]- [ACD/Index Name]
1-(3,4-dimethoxyphenyl)-2-((2-(trifluoromethyl)phenyl)sulfonyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 578.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 303.9±32.9 °C
Index of Refraction: 1.586
Molar Refractivity: 114.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.33
ACD/LogD (pH 5.5): 5.02
ACD/BCF (pH 5.5): 3858.92
ACD/KOC (pH 5.5): 12846.52
ACD/LogD (pH 7.4): 5.02
ACD/BCF (pH 7.4): 3858.92
ACD/KOC (pH 7.4): 12846.52
Polar Surface Area: 69 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 43.6±7.0 dyne/cm
Molar Volume: 339.6±7.0 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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.3E-011  (Modified Grain method)
    Subcooled liquid VP: 4.79E-009 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):  0.2405
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0044436 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.39E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.422E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -9.583  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2689
   Biowin2 (Non-Linear Model)     :   0.0083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5391  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0546  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1203
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1283
 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):  6.39E-007 Pa (4.79E-009 mm Hg)
  Log Koa (Koawin est  ): 13.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.7 
       Octanol/air (Koa) model:  19.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.5340 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.554 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.819E+006
      Log Koc:  6.260 

 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 = 2.625 (BCF = 421.7)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  6.39E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.979E+008  hours   (8.246E+006 days)
    Half-Life from Model Lake : 2.159E+009  hours   (8.995E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       0.00226         1.11         1000       
   Water     4.22            4.32e+003    1000       
   Soil      91.7            8.64e+003    1000       
   Sediment  4.13            3.89e+004    0          
     Persistence Time: 7.23e+003 hr




                    

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