ChemSpider 2D Image | 1-[(3S,4R)-1,1-Dioxido-4-(phenylsulfonyl)tetrahydro-3-thiophenyl]-4-(4-fluorophenyl)piperazine | C20H23FN2O4S2

1-[(3S,4R)-1,1-Dioxido-4-(phenylsulfonyl)tetrahydro-3-thiophenyl]-4-(4-fluorophenyl)piperazine

  • Molecular FormulaC20H23FN2O4S2
  • Average mass438.536 Da
  • Monoisotopic mass438.108337 Da
  • ChemSpider ID20323509

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-[(3S,4R)-1,1-Dioxido-4-(phenylsulfonyl)tetrahydro-3-thiophenyl]-4-(4-fluorophenyl)piperazine [ACD/IUPAC Name]
1-[(3S,4R)-1,1-Dioxido-4-(phenylsulfonyl)tetrahydro-3-thiophenyl]-4-(4-fluorphenyl)piperazin [German] [ACD/IUPAC Name]
1-[(3S,4R)-1,1-Dioxydo-4-(phénylsulfonyl)tétrahydro-3-thiophényl]-4-(4-fluorophényl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-(4-fluorophenyl)-4-[(3S,4R)-tetrahydro-1,1-dioxido-4-(phenylsulfonyl)-3-thienyl]- [ACD/Index Name]
(3S,4R)-3-(4-(4-fluorophenyl)piperazin-1-yl)-4-(phenylsulfonyl)tetrahydrothiophene 1,1-dioxide
(3S,4R)-3-[4-(4-fluorophenyl)piperazinyl]-4-(phenylsulfonyl)thiolane-1,1-dione
1177480-77-1 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 695.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.8±3.0 kJ/mol
Flash Point: 374.1±31.5 °C
Index of Refraction: 1.619
Molar Refractivity: 109.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.80
ACD/LogD (pH 5.5): 0.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.76
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 5.86
ACD/KOC (pH 7.4): 120.06
Polar Surface Area: 92 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 313.2±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) =  0.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-012  (Modified Grain method)
    Subcooled liquid VP: 7.79E-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):  7102
       log Kow used: 0.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30211 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.925E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.47  (KowWin est)
  Log Kaw used:  -14.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5536
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3355  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6574  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5276
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5955
 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):  1.04E-007 Pa (7.79E-010 mm Hg)
  Log Koa (Koawin est  ): 15.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28.9 
       Octanol/air (Koa) model:  547 
   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 = 202.2112 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 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    :  3.574E+004
      Log Koc:  4.553 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.784E+013  hours   (1.577E+012 days)
    Half-Life from Model Lake : 4.128E+014  hours   (1.72E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       5.18e-007       1.27         1000       
   Water     51.7            4.32e+003    1000       
   Soil      48.2            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.57e+003 hr

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